60189697
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14
-1
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9
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39
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255
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10.592
11.092
10.6082
4.5981
9.592
3.732
6.3301
5.4641
9.0084
8.0622
9.0084
8.0622
9.3191
11.092
7.1962
7.1962
10.2976
2.866
3.732
2
2.866
2
6.3301
11.592
11.958
10.226
4.5981
7.1962
4.5981
5.4641
8.0622
6.3301
8.0622
6.3301
7.1962
8.9282
8.9282
9.7942
9.6209
8.7574
9.5458
9.2985
8.7052
7.1962
10.3181
10.9114
3.9441
4.3426
3.2646
2.4675
2.4675
1.788
1.3894
3.2646
1.3894
1.788
9.916
9.689
10.536
12.268
12.495
11.648
11.0551
11.902
12.1289
4.8101
5.2087
4.386
3.9875
6.001
8.5991
5.7932
11.2149
5.7932
7.1962
9.4651
8.3913
10.1042
10.3312
9.4842
0
0.866
2.912
-0.5
0
-4
0.5
-2
0.8047
0.5
-0.8047
-0.5
1.7552
-0.866
1
-1
1.9615
-3.5
-5
-4
-5.5
-5
-0.5
-1.732
-0.366
-1.366
-3.5
2
-2.5
-1
2.5
2.5
3.5
3.5
4
4
5
5.5
0.9009
-1.3716
-1.114
2.3749
1.8426
-1.62
1.3418
1.8741
-5.5826
-4.8923
-3.025
-3.025
-5.975
-3.4174
-4.1077
-5.975
-4.8923
-5.5826
-0.8291
-1.676
-1.903
-0.903
-0.056
0.1709
-2.042
-2.269
-1.422
-4.0826
-3.3923
-1.9174
-2.6077
-2.31
2.19
2.19
3.0398
3.81
4.62
3.69
5.31
4.9631
5.81
6.0369
6
8
8
5
8
8
8
8
8
8
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8
8
8
1
7
7
9
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16
28
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31
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23
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
825
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
10
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07BB0004000000000000000000000000001600000003C588000000000005801C000001E04104800000C28E1DE06328093C81202A80325725440C280202702200898A1B864D80870F2C0D5B1946108669600C8C98798D9F38E80000200000000000000040000000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-[2-(1-piperidinyl)ethyl]-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidin-1-ylethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(3R)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N-(2-piperidinoethyl)-4-[3-[(E)-prop-1-enyl]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H42N4O3S/c1-5-10-22-11-9-12-23(19-22)28-27-24(21-34(26(27)13-18-35)38(37)30(2,3)4)20-25(32-28)29(36)31-14-17-33-15-7-6-8-16-33/h5,9-12,19-20,26,35H,6-8,13-18,21H2,1-4H3,(H,31,36)/b10-5+/t26-,38-/m1/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
BCCCQMXSZGHSME-OBEUDPDISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
3.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
538.297762
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H42N4O3S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
538.74448
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC=CC1=CC=CC(=C1)C2=C3C(N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)S(=O)C(C)(C)C)CCO
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C=C/C1=CC=CC(=C1)C2=C3[C@H](N(CC3=CC(=N2)C(=O)NCCN4CCCCC4)[S@](=O)C(C)(C)C)CCO
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
105
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
538.297762
38
2
2
0
1
1
0
0
1
2