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

C30H27ClN6O2 — CID 169253865

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

9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253865) has the molecular formula C30H27ClN6O2 and a molecular weight of 539.04 g/mol. Its IUPAC name is 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253865
• Molecular Formula: C30H27ClN6O2
• Molecular Weight: 539.04 g/mol
• Exact Mass: 538.19
• IUPAC Name: 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one
• SMILES: Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ccc3ncccc3c2)c2c(c1)c(=O)n(C)c1c2cnn1CCO
• InChI: InChI=1S/C30H27ClN6O2/c1-17-13-21(27-22(14-17)30(39)36(3)29-23(27)16-33-37(29)11-12-38)18(2)34-25-8-9-26(31)35-28(25)20-6-7-24-19(15-20)5-4-10-32-24/h4-10,13-16,18,34,38H,11-12H2,1-3H3
• InChIKey: VHQDZETXXRZPDU-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.04
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253865) is 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one.

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

The canonical SMILES for 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is Cc1cc(C(C)Nc2ccc(Cl)nc2-c2ccc3ncccc3c2)c2c(c1)c(=O)n(C)c1c2cnn1CCO.

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

The InChIKey is VHQDZETXXRZPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6O2/c1-17-13-21(27-22(14-17)30(39)36(3)29-23(27)16-33-37(29)11-12-38)18(2)34-25-8-9-26(31)35-28(25)20-6-7-24-19(15-20)5-4-10-32-24/h4-10,13-16,18,34,38H,11-12H2,1-3H3.

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

9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 539.04 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[(6-chloro-2-quinolin-6-yl-3-pyridinyl)amino]ethyl]-3-(2-hydroxyethyl)-4,7-dimethylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).