N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide

C20H32N2O2 — CID 66795007

IUPACN-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide
SMILESO=C(CC1CCCC1)NCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C20H32N2O2/c23-19(15-16-7-1-2-8-16)21-13-5-12-20(24)22-14-6-10-17-9-3-4-11-18(17)22/h11,16-17H,1-10,12-15H2,(H,21,23)
InChIKeyJYBRPVCLBFUMFV-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.77
Rot. Bonds6

About N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide

N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide (PubChem CID 66795007) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide.

Molecular Properties

Compound NameN-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide
PubChem CID66795007
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC NameN-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide
SMILESO=C(CC1CCCC1)NCCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C20H32N2O2/c23-19(15-16-7-1-2-8-16)21-13-5-12-20(24)22-14-6-10-17-9-3-4-11-18(17)22/h11,16-17H,1-10,12-15H2,(H,21,23)
InChIKeyJYBRPVCLBFUMFV-UHFFFAOYSA-N
XLogP3.77
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide?
The IUPAC name of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide (CID 66795007) is N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide.
What is the SMILES notation for N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide?
The canonical SMILES for N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide is O=C(CC1CCCC1)NCCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide?
The InChIKey is JYBRPVCLBFUMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c23-19(15-16-7-1-2-8-16)21-13-5-12-20(24)22-14-6-10-17-9-3-4-11-18(17)22/h11,16-17H,1-10,12-15H2,(H,21,23).
What are the key properties of N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide?
N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide has a molecular weight of 332.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-oxobutyl]-2-cyclopentylacetamide is sourced from PubChem (CID 66795007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).