6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one

C29H27Cl2N5O — CID 142076423

About 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one

6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one (PubChem CID 142076423) has the molecular formula C29H27Cl2N5O and a molecular weight of 532.48 g/mol. Its IUPAC name is 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one.

Molecular Properties

• Compound Name: 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one
• PubChem CID: 142076423
• Molecular Formula: C29H27Cl2N5O
• Molecular Weight: 532.48 g/mol
• Exact Mass: 531.16
• IUPAC Name: 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one
• SMILES: Cn1cncc1C(N)(C1=CC=C(Cl)NC1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1
• InChI: InChI=1S/C29H27Cl2N5O/c1-35-17-33-15-26(35)29(32,21-8-10-27(31)34-14-21)20-7-9-25-24(12-20)23(19-3-2-4-22(30)11-19)13-28(37)36(25)16-18-5-6-18/h2-4,7-13,15,17-18,34H,5-6,14,16,32H2,1H3
• InChIKey: AJILCRFARRQZPX-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 77.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?

The IUPAC name of 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one (CID 142076423) is 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one.

What is the SMILES notation for 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?

The canonical SMILES for 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one is Cn1cncc1C(N)(C1=CC=C(Cl)NC1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2CC1CC1.

What is the InChIKey of 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?

The InChIKey is AJILCRFARRQZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O/c1-35-17-33-15-26(35)29(32,21-8-10-27(31)34-14-21)20-7-9-25-24(12-20)23(19-3-2-4-22(30)11-19)13-28(37)36(25)16-18-5-6-18/h2-4,7-13,15,17-18,34H,5-6,14,16,32H2,1H3.

What are the key properties of 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one?

6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one has a molecular weight of 532.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[amino-(6-chloro-1,2-dihydropyridin-3-yl)-(3-methylimidazol-4-yl)methyl]-4-(3-chlorophenyl)-1-(cyclopropylmethyl)quinolin-2-one is sourced from PubChem (CID 142076423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).