N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide

C29H33ClN2O2 — CID 129018310

About N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide

N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide (PubChem CID 129018310) has the molecular formula C29H33ClN2O2 and a molecular weight of 477.05 g/mol. Its IUPAC name is N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide.

Molecular Properties

• Compound Name: N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide
• PubChem CID: 129018310
• Molecular Formula: C29H33ClN2O2
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.22
• IUPAC Name: N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide
• SMILES: CC(=O)C1(N2CCCc3cc(NC(=O)CCc4cccc(Cl)c4)ccc32)C=CC(C)=CC1(C)C
• InChI: InChI=1S/C29H33ClN2O2/c1-20-14-15-29(21(2)33,28(3,4)19-20)32-16-6-8-23-18-25(11-12-26(23)32)31-27(34)13-10-22-7-5-9-24(30)17-22/h5,7,9,11-12,14-15,17-19H,6,8,10,13,16H2,1-4H3,(H,31,34)
• InChIKey: PKQZPOGUDAFJTL-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide?

The IUPAC name of N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide (CID 129018310) is N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide.

What is the SMILES notation for N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide?

The canonical SMILES for N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide is CC(=O)C1(N2CCCc3cc(NC(=O)CCc4cccc(Cl)c4)ccc32)C=CC(C)=CC1(C)C.

What is the InChIKey of N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide?

The InChIKey is PKQZPOGUDAFJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN2O2/c1-20-14-15-29(21(2)33,28(3,4)19-20)32-16-6-8-23-18-25(11-12-26(23)32)31-27(34)13-10-22-7-5-9-24(30)17-22/h5,7,9,11-12,14-15,17-19H,6,8,10,13,16H2,1-4H3,(H,31,34).

What are the key properties of N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide?

N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide has a molecular weight of 477.05 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(1-acetyl-4,6,6-trimethylcyclohexa-2,4-dien-1-yl)-3,4-dihydro-2H-quinolin-6-yl]-3-(3-chlorophenyl)propanamide is sourced from PubChem (CID 129018310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).