N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide

C25H22ClN3O — CID 68581032

About N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide

N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide (PubChem CID 68581032) has the molecular formula C25H22ClN3O and a molecular weight of 415.92 g/mol. Its IUPAC name is N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
• PubChem CID: 68581032
• Molecular Formula: C25H22ClN3O
• Molecular Weight: 415.92 g/mol
• Exact Mass: 415.15
• IUPAC Name: N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide
• SMILES: N#Cc1ccc2c(c1)C[C@H](NC(=O)Cc1ccccc1)CN2Cc1cccc(Cl)c1
• InChI: InChI=1S/C25H22ClN3O/c26-22-8-4-7-20(12-22)16-29-17-23(14-21-11-19(15-27)9-10-24(21)29)28-25(30)13-18-5-2-1-3-6-18/h1-12,23H,13-14,16-17H2,(H,28,30)/t23-/m0/s1
• InChIKey: IVGATWWNXSIGPT-QHCPKHFHSA-N
• XLogP: 4.50
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.92
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

The IUPAC name of N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide (CID 68581032) is N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

The canonical SMILES for N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide is N#Cc1ccc2c(c1)C[C@H](NC(=O)Cc1ccccc1)CN2Cc1cccc(Cl)c1.

What is the InChIKey of N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

The InChIKey is IVGATWWNXSIGPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22ClN3O/c26-22-8-4-7-20(12-22)16-29-17-23(14-21-11-19(15-27)9-10-24(21)29)28-25(30)13-18-5-2-1-3-6-18/h1-12,23H,13-14,16-17H2,(H,28,30)/t23-/m0/s1.

What are the key properties of N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide?

N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide has a molecular weight of 415.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3-chlorophenyl)methyl]-6-cyano-3,4-dihydro-2H-quinolin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 68581032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).