N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide

C35H34N4O4 — CID 5012171

About N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide

N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide (PubChem CID 5012171) has the molecular formula C35H34N4O4 and a molecular weight of 574.68 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
• PubChem CID: 5012171
• Molecular Formula: C35H34N4O4
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2cc(C(=O)N3CCc4ccccc4C3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C35H34N4O4/c1-43-29-12-9-25(10-13-29)34(41)36-30-18-26(35(42)37-16-15-24-5-2-3-6-27(24)21-37)11-14-32(30)38-19-23-17-28(22-38)31-7-4-8-33(40)39(31)20-23/h2-14,18,23,28H,15-17,19-22H2,1H3,(H,36,41)
• InChIKey: IAZVGWYCBXJHQR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide (CID 5012171) is N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cc(C(=O)N3CCc4ccccc4C3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

The InChIKey is IAZVGWYCBXJHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O4/c1-43-29-12-9-25(10-13-29)34(41)36-30-18-26(35(42)37-16-15-24-5-2-3-6-27(24)21-37)11-14-32(30)38-19-23-17-28(22-38)31-7-4-8-33(40)39(31)20-23/h2-14,18,23,28H,15-17,19-22H2,1H3,(H,36,41).

What are the key properties of N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide?

N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide has a molecular weight of 574.68 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide is sourced from PubChem (CID 5012171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).