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

C23H26ClN5O3 — CID 90233651

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cn(C)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H26ClN5O3/c1-12(2)32-19-9-16(18-11-28(5)27-26-18)15-6-7-29(23(31)20(15)21(19)24)10-17-13(3)8-14(4)25-22(17)30/h8-9,11-12H,6-7,10H2,1-5H3,(H,25,30)
InChIKeyIJODTZBJTKPVPB-UHFFFAOYSA-N
MW455.95 g/mol
LogP3.43
Rot. Bonds5

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233651) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233651
Molecular FormulaC23H26ClN5O3
Molecular Weight455.95 g/mol
Exact Mass455.17
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cn(C)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C23H26ClN5O3/c1-12(2)32-19-9-16(18-11-28(5)27-26-18)15-6-7-29(23(31)20(15)21(19)24)10-17-13(3)8-14(4)25-22(17)30/h8-9,11-12H,6-7,10H2,1-5H3,(H,25,30)
InChIKeyIJODTZBJTKPVPB-UHFFFAOYSA-N
XLogP3.43
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-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-methyltriazol-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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233651) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-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-methyltriazol-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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cn(C)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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is IJODTZBJTKPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-12(2)32-19-9-16(18-11-28(5)27-26-18)15-6-7-29(23(31)20(15)21(19)24)10-17-13(3)8-14(4)25-22(17)30/h8-9,11-12H,6-7,10H2,1-5H3,(H,25,30).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-(1-methyltriazol-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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 455.95 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-methyltriazol-4-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).