N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide

C28H19ClN4O4 — CID 22008953

About N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide

N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide (PubChem CID 22008953) has the molecular formula C28H19ClN4O4 and a molecular weight of 510.94 g/mol. Its IUPAC name is N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide
• PubChem CID: 22008953
• Molecular Formula: C28H19ClN4O4
• Molecular Weight: 510.94 g/mol
• Exact Mass: 510.11
• IUPAC Name: N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide
• SMILES: Cc1ccc2cccc(OCc3c(Cl)ccc(NC(=O)C4NC(=O)c5ccccc5C4=O)c3C#N)c2n1
• InChI: InChI=1S/C28H19ClN4O4/c1-15-9-10-16-5-4-8-23(24(16)31-15)37-14-20-19(13-30)22(12-11-21(20)29)32-28(36)25-26(34)17-6-2-3-7-18(17)27(35)33-25/h2-12,25H,14H2,1H3,(H,32,36)(H,33,35)
• InChIKey: OWWOZLDVIBLVBR-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 121.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.94
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide?

The IUPAC name of N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide (CID 22008953) is N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide.

What is the SMILES notation for N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide?

The canonical SMILES for N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide is Cc1ccc2cccc(OCc3c(Cl)ccc(NC(=O)C4NC(=O)c5ccccc5C4=O)c3C#N)c2n1.

What is the InChIKey of N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide?

The InChIKey is OWWOZLDVIBLVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN4O4/c1-15-9-10-16-5-4-8-23(24(16)31-15)37-14-20-19(13-30)22(12-11-21(20)29)32-28(36)25-26(34)17-6-2-3-7-18(17)27(35)33-25/h2-12,25H,14H2,1H3,(H,32,36)(H,33,35).

What are the key properties of N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide?

N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide has a molecular weight of 510.94 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-cyano-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-1,4-dioxo-2,3-dihydroisoquinoline-3-carboxamide is sourced from PubChem (CID 22008953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).