9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one

C29H30ClN7O2 — CID 169253804

About 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one

9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one (PubChem CID 169253804) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one.

Molecular Properties

• Compound Name: 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one
• PubChem CID: 169253804
• Molecular Formula: C29H30ClN7O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.21
• IUPAC Name: 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one
• SMILES: CCn1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3N3CCOCC3)c2c2cnn(-c3ccccn3)c21
• InChI: InChI=1S/C29H30ClN7O2/c1-4-36-28-22(17-32-37(28)25-7-5-6-10-31-25)26-20(15-18(2)16-21(26)29(36)38)19(3)33-23-8-9-24(30)34-27(23)35-11-13-39-14-12-35/h5-10,15-17,19,33H,4,11-14H2,1-3H3
• InChIKey: QLCVUIMDCWGZHG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	5.12
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 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one?

The IUPAC name of 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one (CID 169253804) is 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one.

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

The canonical SMILES for 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one is CCn1c(=O)c2cc(C)cc(C(C)Nc3ccc(Cl)nc3N3CCOCC3)c2c2cnn(-c3ccccn3)c21.

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

The InChIKey is QLCVUIMDCWGZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-4-36-28-22(17-32-37(28)25-7-5-6-10-31-25)26-20(15-18(2)16-21(26)29(36)38)19(3)33-23-8-9-24(30)34-27(23)35-11-13-39-14-12-35/h5-10,15-17,19,33H,4,11-14H2,1-3H3.

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

9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one has a molecular weight of 544.06 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-4-ethyl-7-methyl-3-pyridin-2-ylpyrazolo[5,4-c]isoquinolin-5-one is sourced from PubChem (CID 169253804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).