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

C32H36N4O3 — CID 74393306

IUPACN-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
SMILESCNC(C)C(=O)NC1Cc2ccccc2C2CCCC(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)
InChIKeyJOHHONWRDYKZMW-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.66
Rot. Bonds7

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

N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide (PubChem CID 74393306) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide.

Molecular Properties

Compound NameN-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
PubChem CID74393306
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC NameN-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
SMILESCNC(C)C(=O)NC1Cc2ccccc2C2CCCC(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)
InChIKeyJOHHONWRDYKZMW-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
The IUPAC name of N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide (CID 74393306) is N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide.
What is the SMILES notation for N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
The canonical SMILES for N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide is CNC(C)C(=O)NC1Cc2ccccc2C2CCCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.
What is the InChIKey of N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
The InChIKey is JOHHONWRDYKZMW-UHFFFAOYSA-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).
What are the key properties of N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide?
N-benzhydryl-7-[2-(methylamino)propanoylamino]-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 N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide is sourced from PubChem (CID 74393306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).