N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

C32H33N3O2 — CID 86592013

About N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide

N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (PubChem CID 86592013) has the molecular formula C32H33N3O2 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
• PubChem CID: 86592013
• Molecular Formula: C32H33N3O2
• Molecular Weight: 491.64 g/mol
• Exact Mass: 491.26
• IUPAC Name: N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide
• SMILES: CCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c2ccccc21
• InChI: InChI=1S/C32H33N3O2/c1-5-31(36)35(26-11-7-6-8-12-26)30-21-24(4)34(29-14-10-9-13-28(29)30)32(37)25-17-19-27(20-18-25)33-22(2)15-16-23(33)3/h6-20,24,30H,5,21H2,1-4H3/t24-,30+/m0/s1
• InChIKey: MPUPSNSBSAOWRN-QABMSTFYSA-N
• XLogP: 7.02
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.64
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?

The IUPAC name of N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide (CID 86592013) is N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide.

What is the SMILES notation for N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?

The canonical SMILES for N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is CCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(-n3c(C)ccc3C)cc2)c2ccccc21.

What is the InChIKey of N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?

The InChIKey is MPUPSNSBSAOWRN-QABMSTFYSA-N. The full InChI is InChI=1S/C32H33N3O2/c1-5-31(36)35(26-11-7-6-8-12-26)30-21-24(4)34(29-14-10-9-13-28(29)30)32(37)25-17-19-27(20-18-25)33-22(2)15-16-23(33)3/h6-20,24,30H,5,21H2,1-4H3/t24-,30+/m0/s1.

What are the key properties of N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide?

N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide has a molecular weight of 491.64 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylpropanamide is sourced from PubChem (CID 86592013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).