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

C34H39N5O7 — CID 46370887

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

N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 46370887) has the molecular formula C34H39N5O7 and a molecular weight of 629.71 g/mol. Its IUPAC name is N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 46370887
• Molecular Formula: C34H39N5O7
• Molecular Weight: 629.71 g/mol
• Exact Mass: 629.28
• IUPAC Name: N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC
• InChI: InChI=1S/C34H39N5O7/c1-21(40)36-10-12-37(13-11-36)34(43)23-8-9-28(38-18-22-14-25(20-38)27-6-5-7-31(41)39(27)19-22)26(15-23)35-33(42)24-16-29(44-2)32(46-4)30(17-24)45-3/h5-9,15-17,22,25H,10-14,18-20H2,1-4H3,(H,35,42)
• InChIKey: UENXEMKQPDTIQM-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 122.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.71
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide (CID 46370887) is N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC.

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

The InChIKey is UENXEMKQPDTIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O7/c1-21(40)36-10-12-37(13-11-36)34(43)23-8-9-28(38-18-22-14-25(20-38)27-6-5-7-31(41)39(27)19-22)26(15-23)35-33(42)24-16-29(44-2)32(46-4)30(17-24)45-3/h5-9,15-17,22,25H,10-14,18-20H2,1-4H3,(H,35,42).

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

N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 629.71 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46370887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).