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

C25H25N5O4 — CID 11885915

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

1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 11885915) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 11885915
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-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)c2ccccn2)C1
• InChI: InChI=1S/C25H25N5O4/c1-34-22-8-3-2-6-18(22)27-25(33)28-20-9-10-21-17-12-16(14-30(21)24(20)32)13-29(15-17)23(31)19-7-4-5-11-26-19/h2-11,16-17H,12-15H2,1H3,(H2,27,28,33)/t16-,17+/m0/s1
• InChIKey: YBJDWTHVMWKXLP-DLBZAZTESA-N
• XLogP: 3.16
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 11885915) is 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-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,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea?

The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-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)c2ccccn2)C1.

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

The InChIKey is YBJDWTHVMWKXLP-DLBZAZTESA-N. The full InChI is InChI=1S/C25H25N5O4/c1-34-22-8-3-2-6-18(22)27-25(33)28-20-9-10-21-17-12-16(14-30(21)24(20)32)13-29(15-17)23(31)19-7-4-5-11-26-19/h2-11,16-17H,12-15H2,1H3,(H2,27,28,33)/t16-,17+/m0/s1.

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

1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 459.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[(1R,9S)-6-oxo-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 11885915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).