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

C39H42ClN5O3 — CID 46371103

About 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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-chlorophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (PubChem CID 46371103) has the molecular formula C39H42ClN5O3 and a molecular weight of 664.25 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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-chlorophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• PubChem CID: 46371103
• Molecular Formula: C39H42ClN5O3
• Molecular Weight: 664.25 g/mol
• Exact Mass: 663.30
• IUPAC Name: 4-tert-butyl-N-[5-[4-(2-chlorophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C39H42ClN5O3/c1-39(2,3)30-14-11-27(12-15-30)37(47)41-32-22-28(38(48)43-19-17-42(18-20-43)34-8-5-4-7-31(34)40)13-16-35(32)44-23-26-21-29(25-44)33-9-6-10-36(46)45(33)24-26/h4-16,22,26,29H,17-21,23-25H2,1-3H3,(H,41,47)
• InChIKey: TUXUOWJKQPZFQP-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 77.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.25
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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-chlorophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide (CID 46371103) is 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2cc(C(=O)N3CCN(c4ccccc4Cl)CC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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 TUXUOWJKQPZFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN5O3/c1-39(2,3)30-14-11-27(12-15-30)37(47)41-32-22-28(38(48)43-19-17-42(18-20-43)34-8-5-4-7-31(34)40)13-16-35(32)44-23-26-21-29(25-44)33-9-6-10-36(46)45(33)24-26/h4-16,22,26,29H,17-21,23-25H2,1-3H3,(H,41,47).

What are the key properties of 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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-chlorophenyl)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 664.25 g/mol, XLogP of 6.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-[4-(2-chlorophenyl)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 46371103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).