4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

C40H45N5O4 — CID 15995440

About 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide

4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (PubChem CID 15995440) has the molecular formula C40H45N5O4 and a molecular weight of 659.83 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• PubChem CID: 15995440
• Molecular Formula: C40H45N5O4
• Molecular Weight: 659.83 g/mol
• Exact Mass: 659.35
• IUPAC Name: 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• SMILES: COc1ccccc1N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)CC1
• InChI: InChI=1S/C40H45N5O4/c1-40(2,3)31-15-12-28(13-16-31)38(47)41-32-23-29(39(48)43-20-18-42(19-21-43)35-8-5-6-10-36(35)49-4)14-17-34(32)44-24-27-22-30(26-44)33-9-7-11-37(46)45(33)25-27/h5-17,23,27,30H,18-22,24-26H2,1-4H3,(H,41,47)
• InChIKey: JEWIGHAKWBGPDA-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 87.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.83
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (CID 15995440) is 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is COc1ccccc1N1CCN(C(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NC(=O)c3ccc(C(C)(C)C)cc3)c2)CC1.

What is the InChIKey of 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

The InChIKey is JEWIGHAKWBGPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N5O4/c1-40(2,3)31-15-12-28(13-16-31)38(47)41-32-23-29(39(48)43-20-18-42(19-21-43)35-8-5-6-10-36(35)49-4)14-17-34(32)44-24-27-22-30(26-44)33-9-7-11-37(46)45(33)25-27/h5-17,23,27,30H,18-22,24-26H2,1-4H3,(H,41,47).

What are the key properties of 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide?

4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide has a molecular weight of 659.83 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is sourced from PubChem (CID 15995440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).