4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

C27H28ClN7O — CID 86567783

About 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86567783) has the molecular formula C27H28ClN7O and a molecular weight of 502.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 86567783
• Molecular Formula: C27H28ClN7O
• Molecular Weight: 502.02 g/mol
• Exact Mass: 501.20
• IUPAC Name: 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: Cc1cc(N2C(=O)c3nc(C4=CCNCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12
• InChI: InChI=1S/C27H28ClN7O/c1-15(2)34-24-22(30-26(34)19-9-11-29-12-10-19)27(36)35(23(24)18-5-7-20(28)8-6-18)21-13-16(3)25-32-31-17(4)33(25)14-21/h5-9,13-15,23,29H,10-12H2,1-4H3
• InChIKey: AURWSPRKUDZZIW-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.02
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86567783) is 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1cc(N2C(=O)c3nc(C4=CCNCC4)n(C(C)C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12.

What is the InChIKey of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is AURWSPRKUDZZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O/c1-15(2)34-24-22(30-26(34)19-9-11-29-12-10-19)27(36)35(23(24)18-5-7-20(28)8-6-18)21-13-16(3)25-32-31-17(4)33(25)14-21/h5-9,13-15,23,29H,10-12H2,1-4H3.

What are the key properties of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one?

4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 502.02 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-2-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86567783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).