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

C26H31ClN6O3 — CID 90233388

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)triazol-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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233388) has the molecular formula C26H31ClN6O3 and a molecular weight of 511.03 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)triazol-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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90233388
• Molecular Formula: C26H31ClN6O3
• Molecular Weight: 511.03 g/mol
• Exact Mass: 510.21
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4cn(C5CN(C)C5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C26H31ClN6O3/c1-14(2)36-22-9-19(21-13-33(30-29-21)17-10-31(5)11-17)18-6-7-32(26(35)23(18)24(22)27)12-20-15(3)8-16(4)28-25(20)34/h8-9,13-14,17H,6-7,10-12H2,1-5H3,(H,28,34)
• InChIKey: DWWWLLLIWPVQNV-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.03
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)triazol-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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233388) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)triazol-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-(1-methylazetidin-3-yl)triazol-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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cn(C5CN(C)C5)nn4)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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is DWWWLLLIWPVQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O3/c1-14(2)36-22-9-19(21-13-33(30-29-21)17-10-31(5)11-17)18-6-7-32(26(35)23(18)24(22)27)12-20-15(3)8-16(4)28-25(20)34/h8-9,13-14,17H,6-7,10-12H2,1-5H3,(H,28,34).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylazetidin-3-yl)triazol-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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 511.03 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-methylazetidin-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).