(7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid

C48H52N4O5 — CID 157403226

IUPAC(7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid
SMILESCc1ncccc1NC(=O)c1cc2n(c1)CCC[C@H]1CC(=O)CC[C@@]21Cc1ccccc1.O=C1CC[C@@]2(Cc3ccccc3)c3cc(C(=O)O)cn3CCC[C@H]2C1
InChIInChI=1S/C27H29N3O2.C21H23NO3/c1-19-24(10-5-13-28-19)29-26(32)21-15-25-27(17-20-7-3-2-4-8-20)12-11-23(31)16-22(27)9-6-14-30(25)18-21;23-18-8-9-21(13-15-5-2-1-3-6-15)17(12-18)7-4-10-22-14-16(20(24)25)11-19(21)22/h2-5,7-8,10,13,15,18,22H,6,9,11-12,14,16-17H2,1H3,(H,29,32);1-3,5-6,11,14,17H,4,7-10,12-13H2,(H,24,25)/t22-,27-;17-,21-/m00/s1
InChIKeyBNKLXQLMZAJGGD-OFRGSBPUSA-N
MW764.97 g/mol
LogP8.92
Rot. Bonds7

About (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid

(7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid (PubChem CID 157403226) has the molecular formula C48H52N4O5 and a molecular weight of 764.97 g/mol. Its IUPAC name is (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name(7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid
PubChem CID157403226
Molecular FormulaC48H52N4O5
Molecular Weight764.97 g/mol
Exact Mass764.39
IUPAC Name(7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid
SMILESCc1ncccc1NC(=O)c1cc2n(c1)CCC[C@H]1CC(=O)CC[C@@]21Cc1ccccc1.O=C1CC[C@@]2(Cc3ccccc3)c3cc(C(=O)O)cn3CCC[C@H]2C1
InChIInChI=1S/C27H29N3O2.C21H23NO3/c1-19-24(10-5-13-28-19)29-26(32)21-15-25-27(17-20-7-3-2-4-8-20)12-11-23(31)16-22(27)9-6-14-30(25)18-21;23-18-8-9-21(13-15-5-2-1-3-6-15)17(12-18)7-4-10-22-14-16(20(24)25)11-19(21)22/h2-5,7-8,10,13,15,18,22H,6,9,11-12,14,16-17H2,1H3,(H,29,32);1-3,5-6,11,14,17H,4,7-10,12-13H2,(H,24,25)/t22-,27-;17-,21-/m00/s1
InChIKeyBNKLXQLMZAJGGD-OFRGSBPUSA-N
XLogP8.92
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid?
The IUPAC name of (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid (CID 157403226) is (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid.
What is the SMILES notation for (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid?
The canonical SMILES for (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid is Cc1ncccc1NC(=O)c1cc2n(c1)CCC[C@H]1CC(=O)CC[C@@]21Cc1ccccc1.O=C1CC[C@@]2(Cc3ccccc3)c3cc(C(=O)O)cn3CCC[C@H]2C1.
What is the InChIKey of (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid?
The InChIKey is BNKLXQLMZAJGGD-OFRGSBPUSA-N. The full InChI is InChI=1S/C27H29N3O2.C21H23NO3/c1-19-24(10-5-13-28-19)29-26(32)21-15-25-27(17-20-7-3-2-4-8-20)12-11-23(31)16-22(27)9-6-14-30(25)18-21;23-18-8-9-21(13-15-5-2-1-3-6-15)17(12-18)7-4-10-22-14-16(20(24)25)11-19(21)22/h2-5,7-8,10,13,15,18,22H,6,9,11-12,14,16-17H2,1H3,(H,29,32);1-3,5-6,11,14,17H,4,7-10,12-13H2,(H,24,25)/t22-,27-;17-,21-/m00/s1.
What are the key properties of (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid?
(7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid has a molecular weight of 764.97 g/mol, XLogP of 8.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS,11aS)-11a-benzyl-N-(2-methyl-3-pyridinyl)-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxamide;(7aS,11aS)-11a-benzyl-9-oxo-6,7,7a,8,10,11-hexahydro-5H-pyrrolo[2,1-a][2]benzazepine-2-carboxylic acid is sourced from PubChem (CID 157403226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).