4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

C37H39N5O5 — CID 94850737

About 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (PubChem CID 94850737) has the molecular formula C37H39N5O5 and a molecular weight of 633.75 g/mol. Its IUPAC name is 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• PubChem CID: 94850737
• Molecular Formula: C37H39N5O5
• Molecular Weight: 633.75 g/mol
• Exact Mass: 633.30
• IUPAC Name: 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C37H39N5O5/c1-46-29-13-10-26(11-14-29)36(44)38-30-21-27(37(45)40-18-16-39(17-19-40)33-6-3-4-8-34(33)47-2)12-15-32(30)41-22-25-20-28(24-41)31-7-5-9-35(43)42(31)23-25/h3-15,21,25,28H,16-20,22-24H2,1-2H3,(H,38,44)/t25-,28+/m1/s1
• InChIKey: HYJUHHBKBMBHSY-NAKRPHOHSA-N
• XLogP: 4.70
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.75
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The IUPAC name of 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (CID 94850737) is 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-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-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The canonical SMILES for 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is COc1ccc(C(=O)Nc2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

The InChIKey is HYJUHHBKBMBHSY-NAKRPHOHSA-N. The full InChI is InChI=1S/C37H39N5O5/c1-46-29-13-10-26(11-14-29)36(44)38-30-21-27(37(45)40-18-16-39(17-19-40)33-6-3-4-8-34(33)47-2)12-15-32(30)41-22-25-20-28(24-41)31-7-5-9-35(43)42(31)23-25/h3-15,21,25,28H,16-20,22-24H2,1-2H3,(H,38,44)/t25-,28+/m1/s1.

What are the key properties of 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?

4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide has a molecular weight of 633.75 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is sourced from PubChem (CID 94850737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).