(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide

C28H22ClN5O3 — CID 91149528

About (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide

(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide (PubChem CID 91149528) has the molecular formula C28H22ClN5O3 and a molecular weight of 511.97 g/mol. Its IUPAC name is (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide.

Molecular Properties

• Compound Name: (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
• PubChem CID: 91149528
• Molecular Formula: C28H22ClN5O3
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.14
• IUPAC Name: (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide
• SMILES: Cc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)Nc3ccccc3-c3ccccc3)C2)ccc(C#N)c1Cl
• InChI: InChI=1S/C28H22ClN5O3/c1-16-22(12-11-18(14-30)24(16)29)34-26(35)25-23-13-19(33(25)28(34)37)15-32(23)27(36)31-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-12,19,23,35H,13,15H2,1H3,(H,31,36)/t19-,23?/m1/s1
• InChIKey: KUEDAYNXLFSOCT-HWYAHNCWSA-N
• XLogP: 5.38
• TPSA: 103.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?

The IUPAC name of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide (CID 91149528) is (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide.

What is the SMILES notation for (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?

The canonical SMILES for (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide is Cc1c(-n2c(O)c3n(c2=O)[C@@H]2CC3N(C(=O)Nc3ccccc3-c3ccccc3)C2)ccc(C#N)c1Cl.

What is the InChIKey of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?

The InChIKey is KUEDAYNXLFSOCT-HWYAHNCWSA-N. The full InChI is InChI=1S/C28H22ClN5O3/c1-16-22(12-11-18(14-30)24(16)29)34-26(35)25-23-13-19(33(25)28(34)37)15-32(23)27(36)31-21-10-6-5-9-20(21)17-7-3-2-4-8-17/h2-12,19,23,35H,13,15H2,1H3,(H,31,36)/t19-,23?/m1/s1.

What are the key properties of (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide?

(1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 5.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-(3-chloro-4-cyano-2-methylphenyl)-5-hydroxy-3-oxo-N-(2-phenylphenyl)-2,4,8-triazatricyclo[5.2.1.02,6]dec-5-ene-8-carboxamide is sourced from PubChem (CID 91149528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).