9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one

C32H27N5O — CID 167027095

About 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one

9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 167027095) has the molecular formula C32H27N5O and a molecular weight of 497.60 g/mol. Its IUPAC name is 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 167027095
• Molecular Formula: C32H27N5O
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.22
• IUPAC Name: 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one
• SMILES: CN1CCN(C2=CC=C(n3c(=O)ccc4cnc5ccc(-c6ccc7c#cncc7c6)cc5c43)CC2)CC1
• InChI: InChI=1S/C32H27N5O/c1-35-14-16-36(17-15-35)27-6-8-28(9-7-27)37-31(38)11-5-25-21-34-30-10-4-24(19-29(30)32(25)37)23-3-2-22-12-13-33-20-26(22)18-23/h2-6,8,10-11,18-21H,7,9,14-17H2,1H3
• InChIKey: CBZHEAKAQAQSJW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one (CID 167027095) is 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one is CN1CCN(C2=CC=C(n3c(=O)ccc4cnc5ccc(-c6ccc7c#cncc7c6)cc5c43)CC2)CC1.

What is the InChIKey of 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is CBZHEAKAQAQSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O/c1-35-14-16-36(17-15-35)27-6-8-28(9-7-27)37-31(38)11-5-25-21-34-30-10-4-24(19-29(30)32(25)37)23-3-2-22-12-13-33-20-26(22)18-23/h2-6,8,10-11,18-21H,7,9,14-17H2,1H3.

What are the key properties of 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one?

9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 497.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,4-didehydroisoquinolin-7-yl)-1-[4-(4-methylpiperazin-1-yl)cyclohexa-1,3-dien-1-yl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 167027095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).