9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one

C27H31ClN10O — CID 175953385

About 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one

9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 175953385) has the molecular formula C27H31ClN10O and a molecular weight of 547.07 g/mol. Its IUPAC name is 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 175953385
• Molecular Formula: C27H31ClN10O
• Molecular Weight: 547.07 g/mol
• Exact Mass: 546.24
• IUPAC Name: 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2nnn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C)CC1
• InChI: InChI=1S/C27H31ClN10O/c1-15-12-18(16(2)30-21-6-7-22(28)31-24(21)25-32-34-37(5)33-25)23-19(13-15)27(39)36(4)26-20(23)14-29-38(26)17-8-10-35(3)11-9-17/h6-7,12-14,16-17,30H,8-11H2,1-5H3
• InChIKey: ATHKJUPXIOMVNG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.07
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one (CID 175953385) is 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one.

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

The canonical SMILES for 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2nnn(C)n2)c2c(c1)c(=O)n(C)c1c2cnn1C1CCN(C)CC1.

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

The InChIKey is ATHKJUPXIOMVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN10O/c1-15-12-18(16(2)30-21-6-7-22(28)31-24(21)25-32-34-37(5)33-25)23-19(13-15)27(39)36(4)26-20(23)14-29-38(26)17-8-10-35(3)11-9-17/h6-7,12-14,16-17,30H,8-11H2,1-5H3.

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

9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 547.07 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[[6-chloro-2-(2-methyltetrazol-5-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethyl-3-(1-methylpiperidin-4-yl)pyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 175953385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).