69571705
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5
4.7782
8.3692
6.732
4.134
4.134
5.866
6.732
5.866
6.675
6.366
5.366
5.057
7.6261
5.866
5
7.5981
5
5.866
6.732
6.732
8.4641
4
8.0981
7.0981
9.3301
8.4641
3.5
3.5
5.5
10.1962
9.3301
10.1962
2.5
4
2.5
11.0622
9.3301
2
6.772
6.3012
6.9725
4.7537
4.747
4.4906
8.1147
7.335
5.0304
4.4631
8.9589
7.269
6.5611
6.7881
7.635
8.635
8.4081
7.5611
9.3301
7.9272
3.81
6.0369
5.81
4.9631
10.7331
2.19
3.463
4.31
4.5369
2.19
11.3722
11.5991
10.7522
8.7101
9.3301
9.9501
1.38
3.2071
-3.6407
-2.2408
4.2071
3.7071
2.7071
-1.2929
0.2071
2.7071
-1.8807
-2.8317
-2.8317
-1.8807
-1.5716
-0.2929
0.2071
2.7071
1.2071
1.7071
3.2071
1.2071
2.2071
1.2071
3.5732
1.8411
2.7071
1.2071
0.3412
2.0732
4.0732
2.2071
0.7071
1.2071
0.3411
-0.5249
2.0732
2.7071
-0.2929
1.2071
-1.2683
-3.4483
-2.9606
-2.7347
-1.3437
-2.1328
-1.1899
-1.0242
-4.2071
-0.1029
-2.0492
1.5171
2.1511
1.3042
1.5311
3.2632
4.1101
3.8832
3.3271
0.8971
2.6101
3.7632
4.6101
4.3832
0.8971
-0.1958
-0.8349
-1.0618
-0.2149
2.6101
2.1702
3.0171
3.2441
-0.2929
-0.9129
-0.2929
1.2071
8
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
943
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
7
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38004000000000000000000000000001600000003C608000000000000001D000001E04004800000E3CE19A06BFF093081202A8023777747082802931122009D8213874988A7072C09D919460086E8402D8C827D898C28F80000200001000000000040000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(o-tolyl)-3-pyridyl]-2-methyl-N-methylsulfonyl-propanamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]-4-(2-methylphenyl)-3-pyridinyl]-2-methyl-N-methylsulfonylpropanamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-dimethylphenyl)-N-[6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-2-methyl-N-methylsulfonylpropanamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-dimethylphenyl)-N-[6-[2-(hydroxymethyl)-4-oxidanyl-pyrrolidin-1-yl]-4-(2-methylphenyl)pyridin-3-yl]-2-methyl-N-methylsulfonyl-propanamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
2-(3,5-dimethylphenyl)-N-[6-(4-hydroxy-2-methylol-pyrrolidino)-4-(o-tolyl)-3-pyridyl]-N-mesyl-2-methyl-propionamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H37N3O5S/c1-19-11-20(2)13-22(12-19)30(4,5)29(36)33(39(6,37)38)27-16-31-28(32-17-24(35)14-23(32)18-34)15-26(27)25-10-8-7-9-21(25)3/h7-13,15-16,23-24,34-35H,14,17-18H2,1-6H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
SNDDGMHUGCXAKP-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
551.245392
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H37N3O5S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
551.69688
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1C2=CC(=NC=C2N(C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)S(=O)(=O)C)N4CC(CC4CO)O
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC=CC=C1C2=CC(=NC=C2N(C(=O)C(C)(C)C3=CC(=CC(=C3)C)C)S(=O)(=O)C)N4CC(CC4CO)O
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
119
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
551.245392
39
2
0
2
0
0
0
0
1
1