(1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C24H24N4O2 — CID 40533466

About (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 40533466) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 40533466
• Molecular Formula: C24H24N4O2
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.19
• IUPAC Name: (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: Cc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccnc4)c(=O)n2C3)cc1
• InChI: InChI=1S/C24H24N4O2/c1-16-4-6-20(7-5-16)26-24(30)27-13-17-11-19(15-27)22-9-8-21(23(29)28(22)14-17)18-3-2-10-25-12-18/h2-10,12,17,19H,11,13-15H2,1H3,(H,26,30)/t17-,19+/m0/s1
• InChIKey: XUADYYAGSZVXOW-PKOBYXMFSA-N
• XLogP: 3.87
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 40533466) is (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is Cc1ccc(NC(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccnc4)c(=O)n2C3)cc1.

What is the InChIKey of (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is XUADYYAGSZVXOW-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-16-4-6-20(7-5-16)26-24(30)27-13-17-11-19(15-27)22-9-8-21(23(29)28(22)14-17)18-3-2-10-25-12-18/h2-10,12,17,19H,11,13-15H2,1H3,(H,26,30)/t17-,19+/m0/s1.

What are the key properties of (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 400.48 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-N-(4-methylphenyl)-6-oxo-5-pyridin-3-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 40533466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).