ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

About ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53383838) has the molecular formula C29H38N2O4 and a molecular weight of 478.63 g/mol. Its IUPAC name is ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Name	ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID	53383838
Molecular Formula	C29H38N2O4
Molecular Weight	478.63 g/mol
Exact Mass	478.28
IUPAC Name	ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILES	CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2
InChI	InChI=1S/C29H38N2O4/c1-2-35-28(34)29-17-10-9-15-25(29)31(18-16-22-11-5-3-6-12-22)27(33)24(20-29)19-26(32)30-21-23-13-7-4-8-14-23/h4,7-8,11,13-15,24H,2-3,5-6,9-10,12,16-21H2,1H3,(H,30,32)/t24-,29+/m1/s1
InChIKey	MOKNRRPGVBABMF-GIGWZHCTSA-N
XLogP	5.05
TPSA	75.71 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.63
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The IUPAC name of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53383838) is ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

What is the SMILES notation for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The canonical SMILES for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(CCC1=CCCCC1)C(=O)[C@H](CC(=O)NCc1ccccc1)C2.

What is the InChIKey of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

The InChIKey is MOKNRRPGVBABMF-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H38N2O4/c1-2-35-28(34)29-17-10-9-15-25(29)31(18-16-22-11-5-3-6-12-22)27(33)24(20-29)19-26(32)30-21-23-13-7-4-8-14-23/h4,7-8,11,13-15,24H,2-3,5-6,9-10,12,16-21H2,1H3,(H,30,32)/t24-,29+/m1/s1.

What are the key properties of ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?

ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 478.63 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,4aS)-3-[2-(benzylamino)-2-oxoethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53383838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).