N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide

C33H39N5O5 — CID 6616600

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

N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide (PubChem CID 6616600) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide
• PubChem CID: 6616600
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide
• SMILES: CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cc(OC)cc(OC)c3)c2)CC1
• InChI: InChI=1S/C33H39N5O5/c1-4-35-10-12-36(13-11-35)33(41)23-8-9-30(28(17-23)34-32(40)24-15-26(42-2)18-27(16-24)43-3)37-19-22-14-25(21-37)29-6-5-7-31(39)38(29)20-22/h5-9,15-18,22,25H,4,10-14,19-21H2,1-3H3,(H,34,40)
• InChIKey: RPXCBOUCHPUGIK-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide (CID 6616600) is N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide.

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

The canonical SMILES for N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide is CCN1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3cc(OC)cc(OC)c3)c2)CC1.

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

The InChIKey is RPXCBOUCHPUGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-4-35-10-12-36(13-11-35)33(41)23-8-9-30(28(17-23)34-32(40)24-15-26(42-2)18-27(16-24)43-3)37-19-22-14-25(21-37)29-6-5-7-31(39)38(29)20-22/h5-9,15-18,22,25H,4,10-14,19-21H2,1-3H3,(H,34,40).

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

N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide has a molecular weight of 585.71 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 6616600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).