3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

C30H33ClN8O2 — CID 169253716

About 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one

3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253716) has the molecular formula C30H33ClN8O2 and a molecular weight of 573.10 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253716
• Molecular Formula: C30H33ClN8O2
• Molecular Weight: 573.10 g/mol
• Exact Mass: 572.24
• IUPAC Name: 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• SMILES: CC(=O)N1CCC(n2ncc3c4c(C(C)Nc5ccc(Cl)nc5-c5cnn(C)c5)cc(C)cc4c(=O)n(C)c32)CC1
• InChI: InChI=1S/C30H33ClN8O2/c1-17-12-22(18(2)34-25-6-7-26(31)35-28(25)20-14-32-36(4)16-20)27-23(13-17)30(41)37(5)29-24(27)15-33-39(29)21-8-10-38(11-9-21)19(3)40/h6-7,12-16,18,21,34H,8-11H2,1-5H3
• InChIKey: LTOMXLHIYBHFKG-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 102.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.10
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253716) is 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

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

The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is CC(=O)N1CCC(n2ncc3c4c(C(C)Nc5ccc(Cl)nc5-c5cnn(C)c5)cc(C)cc4c(=O)n(C)c32)CC1.

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

The InChIKey is LTOMXLHIYBHFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O2/c1-17-12-22(18(2)34-25-6-7-26(31)35-28(25)20-14-32-36(4)16-20)27-23(13-17)30(41)37(5)29-24(27)15-33-39(29)21-8-10-38(11-9-21)19(3)40/h6-7,12-16,18,21,34H,8-11H2,1-5H3.

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

3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 573.10 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-acetylpiperidin-4-yl)-9-[1-[[6-chloro-2-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]ethyl]-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).