8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C24H27ClN4O3 — CID 90233838

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233838) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90233838
• Molecular Formula: C24H27ClN4O3
• Molecular Weight: 454.96 g/mol
• Exact Mass: 454.18
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4cnn(C)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C24H27ClN4O3/c1-13(2)32-20-9-18(16-10-26-28(5)11-16)17-6-7-29(24(31)21(17)22(20)25)12-19-14(3)8-15(4)27-23(19)30/h8-11,13H,6-7,12H2,1-5H3,(H,27,30)
• InChIKey: SEXQSWFUZCCXOJ-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.96
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233838) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(C)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.

What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is SEXQSWFUZCCXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-13(2)32-20-9-18(16-10-26-28(5)11-16)17-6-7-29(24(31)21(17)22(20)25)12-19-14(3)8-15(4)27-23(19)30/h8-11,13H,6-7,12H2,1-5H3,(H,27,30).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 454.96 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methylpyrazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).