1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

C30H28N4O4 — CID 162808725

About 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea

1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 162808725) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 162808725
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• SMILES: COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1
• InChI: InChI=1S/C30H28N4O4/c1-38-27-9-5-4-8-24(27)31-30(37)32-25-12-13-26-23-14-19(17-34(26)29(25)36)16-33(18-23)28(35)22-11-10-20-6-2-3-7-21(20)15-22/h2-13,15,19,23H,14,16-18H2,1H3,(H2,31,32,37)/t19-,23-/m1/s1
• InChIKey: PODWOVPWRPULPI-AUSIDOKSSA-N
• XLogP: 4.91
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 162808725) is 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is COc1ccccc1NC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[C@@H]2CN(C(=O)c2ccc3ccccc3c2)C1.

What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The InChIKey is PODWOVPWRPULPI-AUSIDOKSSA-N. The full InChI is InChI=1S/C30H28N4O4/c1-38-27-9-5-4-8-24(27)31-30(37)32-25-12-13-26-23-14-19(17-34(26)29(25)36)16-33(18-23)28(35)22-11-10-20-6-2-3-7-21(20)15-22/h2-13,15,19,23H,14,16-18H2,1H3,(H2,31,32,37)/t19-,23-/m1/s1.

What are the key properties of 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 508.58 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[(1R,9R)-11-(naphthalene-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 162808725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).