9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one

C32H34ClN11O2 — CID 169253992

About 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253992) has the molecular formula C32H34ClN11O2 and a molecular weight of 640.15 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253992
• Molecular Formula: C32H34ClN11O2
• Molecular Weight: 640.15 g/mol
• Exact Mass: 639.26
• IUPAC Name: 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)c2ccnn2C)CC1
• InChI: InChI=1S/C32H34ClN11O2/c1-18-14-21(19(2)37-24-6-7-26(33)38-28(24)29-34-17-40(3)39-29)27-22(15-18)31(45)41(4)30-23(27)16-36-44(30)20-9-12-43(13-10-20)32(46)25-8-11-35-42(25)5/h6-8,11,14-17,19-20,37H,9-10,12-13H2,1-5H3
• InChIKey: JGRABRUUSYUTCT-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 133.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.15
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one (CID 169253992) is 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one.

What is the SMILES notation for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one?

The canonical SMILES for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ncn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C(=O)c2ccnn2C)CC1.

What is the InChIKey of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one?

The InChIKey is JGRABRUUSYUTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN11O2/c1-18-14-21(19(2)37-24-6-7-26(33)38-28(24)29-34-17-40(3)39-29)27-22(15-18)31(45)41(4)30-23(27)16-36-44(30)20-9-12-43(13-10-20)32(46)25-8-11-35-42(25)5/h6-8,11,14-17,19-20,37H,9-10,12-13H2,1-5H3.

What are the key properties of 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one?

9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 640.15 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[[6-chloro-2-(1-methyl-1,2,4-triazol-3-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).