(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide

C36H36FN3O3 — CID 163525595

About (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide

(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 163525595) has the molecular formula C36H36FN3O3 and a molecular weight of 577.70 g/mol. Its IUPAC name is (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide
• PubChem CID: 163525595
• Molecular Formula: C36H36FN3O3
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.27
• IUPAC Name: (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H]2Cc3ccccc3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1O
• InChI: InChI=1S/C36H36FN3O3/c1-22-8-7-12-30(37)33(22)36(43)40-31-13-6-3-9-25(31)21-29(35(42)39-28-18-19-32(41)23(2)20-28)34(40)24-14-16-27(17-15-24)38-26-10-4-5-11-26/h3,6-9,12-20,26,29,34,38,41H,4-5,10-11,21H2,1-2H3,(H,39,42)/t29-,34?/m0/s1
• InChIKey: KLKXWCZGNSLXMN-MIXNXMPVSA-N
• XLogP: 7.70
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide?

The IUPAC name of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide (CID 163525595) is (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide is Cc1cc(NC(=O)[C@H]2Cc3ccccc3N(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)ccc1O.

What is the InChIKey of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide?

The InChIKey is KLKXWCZGNSLXMN-MIXNXMPVSA-N. The full InChI is InChI=1S/C36H36FN3O3/c1-22-8-7-12-30(37)33(22)36(43)40-31-13-6-3-9-25(31)21-29(35(42)39-28-18-19-32(41)23(2)20-28)34(40)24-14-16-27(17-15-24)38-26-10-4-5-11-26/h3,6-9,12-20,26,29,34,38,41H,4-5,10-11,21H2,1-2H3,(H,39,42)/t29-,34?/m0/s1.

What are the key properties of (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide?

(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 577.70 g/mol, XLogP of 7.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 163525595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).