3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide

About 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide

3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide (PubChem CID 51359395) has the molecular formula C36H47N3O3 and a molecular weight of 569.79 g/mol. Its IUPAC name is 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name	3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
PubChem CID	51359395
Molecular Formula	C36H47N3O3
Molecular Weight	569.79 g/mol
Exact Mass	569.36
IUPAC Name	3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide
SMILES	CC1=C(C(=O)N(C(C)C)C(C)C)CC(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCC1=CCCCC1
InChI	InChI=1S/C36H47N3O3/c1-25(2)39(26(3)4)36(42)32-23-31(35(41)38(27(32)5)22-21-28-15-9-6-10-16-28)24-33(40)37-34(29-17-11-7-12-18-29)30-19-13-8-14-20-30/h7-8,11-15,17-20,25-26,31,34H,6,9-10,16,21-24H2,1-5H3,(H,37,40)
InChIKey	WBYYOTLQICHNQD-UHFFFAOYSA-N
XLogP	6.94
TPSA	69.72 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	11
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.79
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?

The IUPAC name of 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide (CID 51359395) is 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide.

What is the SMILES notation for 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?

The canonical SMILES for 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide is CC1=C(C(=O)N(C(C)C)C(C)C)CC(CC(=O)NC(c2ccccc2)c2ccccc2)C(=O)N1CCC1=CCCCC1.

What is the InChIKey of 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?

The InChIKey is WBYYOTLQICHNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O3/c1-25(2)39(26(3)4)36(42)32-23-31(35(41)38(27(32)5)22-21-28-15-9-6-10-16-28)24-33(40)37-34(29-17-11-7-12-18-29)30-19-13-8-14-20-30/h7-8,11-15,17-20,25-26,31,34H,6,9-10,16,21-24H2,1-5H3,(H,37,40).

What are the key properties of 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide?

3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide has a molecular weight of 569.79 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzhydrylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-oxo-N,N-di(propan-2-yl)-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 51359395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).