3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid

C26H26N4O5 — CID 4095297

About 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid

3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid (PubChem CID 4095297) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid.

Molecular Properties

• Compound Name: 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
• PubChem CID: 4095297
• Molecular Formula: C26H26N4O5
• Molecular Weight: 474.52 g/mol
• Exact Mass: 474.19
• IUPAC Name: 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid
• SMILES: COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1
• InChI: InChI=1S/C26H26N4O5/c1-35-20-5-2-4-19(12-20)27-26(34)28-21-11-17(25(32)33)8-9-23(21)29-13-16-10-18(15-29)22-6-3-7-24(31)30(22)14-16/h2-9,11-12,16,18H,10,13-15H2,1H3,(H,32,33)(H2,27,28,34)
• InChIKey: NHVKQIOKYRRFPB-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 112.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.52
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?

The IUPAC name of 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid (CID 4095297) is 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid.

What is the SMILES notation for 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?

The canonical SMILES for 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid is COc1cccc(NC(=O)Nc2cc(C(=O)O)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)c1.

What is the InChIKey of 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?

The InChIKey is NHVKQIOKYRRFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-35-20-5-2-4-19(12-20)27-26(34)28-21-11-17(25(32)33)8-9-23(21)29-13-16-10-18(15-29)22-6-3-7-24(31)30(22)14-16/h2-9,11-12,16,18H,10,13-15H2,1H3,(H,32,33)(H2,27,28,34).

What are the key properties of 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid?

3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid has a molecular weight of 474.52 g/mol, XLogP of 3.82, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-methoxyphenyl)carbamoylamino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoic acid is sourced from PubChem (CID 4095297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).