3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

C34H35N5O5 — CID 98362311

About 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide

3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (PubChem CID 98362311) has the molecular formula C34H35N5O5 and a molecular weight of 593.68 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• PubChem CID: 98362311
• Molecular Formula: C34H35N5O5
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.26
• IUPAC Name: 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide
• SMILES: COc1cccc(NC(=O)Nc2cc(C(=O)NCc3ccccc3OC)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C34H35N5O5/c1-43-27-9-5-8-26(17-27)36-34(42)37-28-16-23(33(41)35-18-24-7-3-4-11-31(24)44-2)13-14-30(28)38-19-22-15-25(21-38)29-10-6-12-32(40)39(29)20-22/h3-14,16-17,22,25H,15,18-21H2,1-2H3,(H,35,41)(H2,36,37,42)/t22-,25+/m1/s1
• InChIKey: MLPONSWZBVWRBT-RDGATRHJSA-N
• XLogP: 5.06
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The IUPAC name of 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide (CID 98362311) is 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide.

What is the SMILES notation for 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The canonical SMILES for 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is COc1cccc(NC(=O)Nc2cc(C(=O)NCc3ccccc3OC)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

The InChIKey is MLPONSWZBVWRBT-RDGATRHJSA-N. The full InChI is InChI=1S/C34H35N5O5/c1-43-27-9-5-8-26(17-27)36-34(42)37-28-16-23(33(41)35-18-24-7-3-4-11-31(24)44-2)13-14-30(28)38-19-22-15-25(21-38)29-10-6-12-32(40)39(29)20-22/h3-14,16-17,22,25H,15,18-21H2,1-2H3,(H,35,41)(H2,36,37,42)/t22-,25+/m1/s1.

What are the key properties of 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide?

3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide has a molecular weight of 593.68 g/mol, XLogP of 5.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methoxyphenyl)carbamoylamino]-N-[(2-methoxyphenyl)methyl]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]benzamide is sourced from PubChem (CID 98362311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).