N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

C24H29ClN2O3 — CID 56567655

IUPACN-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC(C)CCC(NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O3/c1-14(2)5-10-19(15-6-8-16(25)9-7-15)26-22(29)18-11-17-20(27-23(18)30)12-24(3,4)13-21(17)28/h6-9,11,14,19H,5,10,12-13H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyBVQRWVWQCOJAOQ-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.09
Rot. Bonds6

About N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide

N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (PubChem CID 56567655) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
PubChem CID56567655
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC NameN-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide
SMILESCC(C)CCC(NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H29ClN2O3/c1-14(2)5-10-19(15-6-8-16(25)9-7-15)26-22(29)18-11-17-20(27-23(18)30)12-24(3,4)13-21(17)28/h6-9,11,14,19H,5,10,12-13H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyBVQRWVWQCOJAOQ-UHFFFAOYSA-N
XLogP5.09
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide (CID 56567655) is N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is CC(C)CCC(NC(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
The InChIKey is BVQRWVWQCOJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-14(2)5-10-19(15-6-8-16(25)9-7-15)26-22(29)18-11-17-20(27-23(18)30)12-24(3,4)13-21(17)28/h6-9,11,14,19H,5,10,12-13H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide?
N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide has a molecular weight of 428.96 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-4-methylpentyl]-7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 56567655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).