1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea

C25H31N5O3 — CID 162797057

About 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea

1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea (PubChem CID 162797057) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea
• PubChem CID: 162797057
• Molecular Formula: C25H31N5O3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.24
• IUPAC Name: 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea
• SMILES: CC(=O)N1CCC(N2C[C@H]3C[C@H](C2)c2c(NC(=O)Nc4ccccc4)ccc(=O)n2C3)CC1
• InChI: InChI=1S/C25H31N5O3/c1-17(31)28-11-9-21(10-12-28)29-14-18-13-19(16-29)24-22(7-8-23(32)30(24)15-18)27-25(33)26-20-5-3-2-4-6-20/h2-8,18-19,21H,9-16H2,1H3,(H2,26,27,33)/t18-,19-/m1/s1
• InChIKey: PITFRHAPBTTXSE-RTBURBONSA-N
• XLogP: 2.92
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea (CID 162797057) is 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea.

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

The canonical SMILES for 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea is CC(=O)N1CCC(N2C[C@H]3C[C@H](C2)c2c(NC(=O)Nc4ccccc4)ccc(=O)n2C3)CC1.

What is the InChIKey of 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea?

The InChIKey is PITFRHAPBTTXSE-RTBURBONSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-17(31)28-11-9-21(10-12-28)29-14-18-13-19(16-29)24-22(7-8-23(32)30(24)15-18)27-25(33)26-20-5-3-2-4-6-20/h2-8,18-19,21H,9-16H2,1H3,(H2,26,27,33)/t18-,19-/m1/s1.

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

1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea has a molecular weight of 449.56 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,9R)-11-(1-acetylpiperidin-4-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]-3-phenylurea is sourced from PubChem (CID 162797057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).