(4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide

C32H36N4O3 — CID 25138058

IUPAC(4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C32H36N4O3/c1-21(33-2)30(37)34-26-20-24-16-9-10-17-25(24)27-18-11-19-28(36(27)32(26)39)31(38)35-29(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-10,12-17,21,26-29,33H,11,18-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,26-,27+,28-/m0/s1
InChIKeyJOHHONWRDYKZMW-PSRPIYIESA-N
MW524.67 g/mol
LogP3.66
Rot. Bonds7

About (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide

(4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide (PubChem CID 25138058) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide.

Molecular Properties

Compound Name(4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
PubChem CID25138058
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC Name(4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIInChI=1S/C32H36N4O3/c1-21(33-2)30(37)34-26-20-24-16-9-10-17-25(24)27-18-11-19-28(36(27)32(26)39)31(38)35-29(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-10,12-17,21,26-29,33H,11,18-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,26-,27+,28-/m0/s1
InChIKeyJOHHONWRDYKZMW-PSRPIYIESA-N
XLogP3.66
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Epsiprantel
CID 72026
(2S)-1-[(2S)-2-cyclohexyl-2-[(2S)-2-(methylamino)propanamido]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 6918762
(3S,6S,9aS)-6-[(2S)-2-aminopropanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11190107
(3S,6S,9aS)-6-[(2S)-2-aminobutanamido]-N-(diphenylmethyl)-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11225031
(3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylamino)butanamido]-5-oxo-octahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
CID 11518553
(3s,6s,7r,9as)-6-{[(2s)-2-Aminobutanoyl]amino}-7-(2-Aminoethyl)-N-(Diphenylmethyl)-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide
CID 25058143
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 40c
CID 44237050
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20a
CID 44237051
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 20b
CID 44237052
1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 32b
CID 44237066
(3s,6s,7r,9as)-7-[2-(Benzylamino)ethyl]-N-(Diphenylmethyl)-6-{[(2s)-2-(Methylamino)butanoyl]amino}-5-Oxooctahydro-1h-Pyrrolo[1,2-A]azepine-3-Carboxamide
CID 44596256
RU83876
CID 447527

Frequently Asked Questions

What is the IUPAC name of (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
The IUPAC name of (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide (CID 25138058) is (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide.
What is the SMILES notation for (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
The canonical SMILES for (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide is CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
The InChIKey is JOHHONWRDYKZMW-PSRPIYIESA-N. The full InChI is InChI=1S/C32H36N4O3/c1-21(33-2)30(37)34-26-20-24-16-9-10-17-25(24)27-18-11-19-28(36(27)32(26)39)31(38)35-29(22-12-5-3-6-13-22)23-14-7-4-8-15-23/h3-10,12-17,21,26-29,33H,11,18-20H2,1-2H3,(H,34,37)(H,35,38)/t21-,26-,27+,28-/m0/s1.
What are the key properties of (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
(4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 3.66, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,12bR)-N-benzhydryl-7-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide is sourced from PubChem (CID 25138058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).