54620490
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6.5792
9.5168
11.6923
8.0222
5.2888
9.1923
6.1258
3.6158
2.8387
3.2574
2
2.2588
4.5817
6.9619
6.2548
7.8858
8.8096
5.03
7.8858
10.1923
8.8096
6.9619
7.8858
10.6923
10.6923
8.0376
7.2162
6.2538
7.3505
7.4848
7.6192
6.8282
8.5445
6.9625
8.6789
7.8879
7.2312
3.7447
3.1605
3.8563
3.2771
2.4485
1.7185
1.4212
1.6464
2.2913
5.0896
4.3197
6.3538
6.7626
5.9928
8.4013
9.4243
8.8906
4.4312
4.8696
5.6289
8.5058
7.8858
7.2658
9.8823
10.8
10.1097
10.1554
11.0023
11.2293
8.6131
5.7605
12.0023
6.2545
9.035
6.4721
9.2526
6.8519
6.7408
7.6106
3.5426
1.9116
4.4086
-5.3805
4.9148
3.5426
1.9974
5.363
5.9924
4.4295
5.4477
4.4818
5.6219
4.4665
5.1736
4.8492
4.4665
3.9488
5.8492
3.5426
2.6187
2.6187
2.236
4.4086
2.6766
1.2055
0.5651
0.9637
-0.4259
-1.4168
-2.4077
-3.0196
-2.7869
-4.0105
-3.7778
-4.3896
-5.9924
5.9695
3.8171
4.269
6.4308
6.4742
6.0001
5.2255
4.3848
3.8626
5.9775
6.1838
4.3455
5.5292
5.7355
5.1936
4.5474
5.0812
4.1093
3.35
3.7884
5.8492
6.4692
5.8492
3.0056
5.0192
4.6207
2.3666
2.1396
2.9866
0.9749
0.5881
4.9455
-2.7845
-2.4075
-4.3898
-4.0128
-5.5019
-6.3717
-6.4828
8
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0
Compound
Canonicalized
5
2011.09.13
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.12.21
795
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.12.21
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.12.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.12.21
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.12.21
00000371F07B38000000000000000000000000000001800000003C400000000016000001C000001E00000800000D3CE19A063E8693081600E8123177540882882035202008D8212E4CD80E36FEC4F59B8F79E8E6E611D8E9C798D1000E20000000000000004000000000000000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2011.12.21
(2R,3S)-2-[[cyclopentylmethyl(methyl)amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-8-[2-(4-methoxyphenyl)ethynyl]-3-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-6-one
InChI
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
InChI=1S/C30H39N3O4/c1-21-17-33(22(2)20-34)30(35)27-15-25(10-9-23-11-13-26(36-4)14-12-23)16-31-29(27)37-28(21)19-32(3)18-24-7-5-6-8-24/h11-16,21-22,24,28,34H,5-8,17-20H2,1-4H3/t21-,22-,28-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2011.12.21
AZUAACLSGPQINZ-VPYPWEPUSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.12.21
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
505.294057
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
C30H39N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
505.64836
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2011.12.21
CC1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)OC1CN(C)CC4CCCC4)C(C)CO
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2011.12.21
C[C@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC=C(C=C3)OC)O[C@H]1CN(C)CC4CCCC4)[C@@H](C)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.12.21
75.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.12.21
505.294057
37
3
3
0
0
0
0
0
1
1