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

C24H24N6O4 — CID 162803534

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

1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (PubChem CID 162803534) has the molecular formula C24H24N6O4 and a molecular weight of 460.49 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-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,9R)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea
• PubChem CID: 162803534
• Molecular Formula: C24H24N6O4
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.19
• IUPAC Name: 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-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)c2cnccn2)C1
• InChI: InChI=1S/C24H24N6O4/c1-34-21-5-3-2-4-17(21)27-24(33)28-18-6-7-20-16-10-15(13-30(20)23(18)32)12-29(14-16)22(31)19-11-25-8-9-26-19/h2-9,11,15-16H,10,12-14H2,1H3,(H2,27,28,33)/t15-,16-/m1/s1
• InChIKey: SPZIDNRTAWKOMZ-HZPDHXFCSA-N
• XLogP: 2.55
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-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,9R)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea (CID 162803534) is 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-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,9R)-6-oxo-11-(pyrazine-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,9R)-6-oxo-11-(pyrazine-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)c2cnccn2)C1.

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

The InChIKey is SPZIDNRTAWKOMZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H24N6O4/c1-34-21-5-3-2-4-17(21)27-24(33)28-18-6-7-20-16-10-15(13-30(20)23(18)32)12-29(14-16)22(31)19-11-25-8-9-26-19/h2-9,11,15-16H,10,12-14H2,1H3,(H2,27,28,33)/t15-,16-/m1/s1.

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

1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea has a molecular weight of 460.49 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyphenyl)-3-[(1R,9R)-6-oxo-11-(pyrazine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]urea is sourced from PubChem (CID 162803534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).