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

C25H28ClN5O4 — CID 90233821

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cn(C5COC5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C25H28ClN5O4/c1-13(2)35-21-8-18(20-10-31(29-28-20)16-11-34-12-16)17-5-6-30(25(33)22(17)23(21)26)9-19-14(3)7-15(4)27-24(19)32/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H,27,32)
InChIKeyXJKXBRONPUZKDE-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.46
Rot. Bonds6

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-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-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233821) has the molecular formula C25H28ClN5O4 and a molecular weight of 497.98 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233821
Molecular FormulaC25H28ClN5O4
Molecular Weight497.98 g/mol
Exact Mass497.18
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cn(C5COC5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C25H28ClN5O4/c1-13(2)35-21-8-18(20-10-31(29-28-20)16-11-34-12-16)17-5-6-30(25(33)22(17)23(21)26)9-19-14(3)7-15(4)27-24(19)32/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H,27,32)
InChIKeyXJKXBRONPUZKDE-UHFFFAOYSA-N
XLogP3.46
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-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-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233821) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-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-(oxetan-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-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cn(C5COC5)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-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is XJKXBRONPUZKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O4/c1-13(2)35-21-8-18(20-10-31(29-28-20)16-11-34-12-16)17-5-6-30(25(33)22(17)23(21)26)9-19-14(3)7-15(4)27-24(19)32/h7-8,10,13,16H,5-6,9,11-12H2,1-4H3,(H,27,32).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(oxetan-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-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 497.98 g/mol, XLogP of 3.46, 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-(oxetan-3-yl)triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).