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

C26H30ClN5O4 — CID 90233911

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxolan-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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233911) has the molecular formula C26H30ClN5O4 and a molecular weight of 512.01 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxolan-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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• PubChem CID: 90233911
• Molecular Formula: C26H30ClN5O4
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.20
• IUPAC Name: 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
• SMILES: Cc1cc(C)c(CN2CCc3c(-c4cn(C5CCOC5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
• InChI: InChI=1S/C26H30ClN5O4/c1-14(2)36-22-10-19(21-12-32(30-29-21)17-6-8-35-13-17)18-5-7-31(26(34)23(18)24(22)27)11-20-15(3)9-16(4)28-25(20)33/h9-10,12,14,17H,5-8,11,13H2,1-4H3,(H,28,33)
• InChIKey: BAYTUCXOWBWXKX-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 102.34 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	512.01
LogP ≤ 5	3.85
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-(oxolan-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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233911) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxolan-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-(oxolan-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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cn(C5CCOC5)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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?

The InChIKey is BAYTUCXOWBWXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O4/c1-14(2)36-22-10-19(21-12-32(30-29-21)17-6-8-35-13-17)18-5-7-31(26(34)23(18)24(22)27)11-20-15(3)9-16(4)28-25(20)33/h9-10,12,14,17H,5-8,11,13H2,1-4H3,(H,28,33).

What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxolan-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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 512.01 g/mol, XLogP of 3.85, 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-(oxolan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).