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

C23H28ClN3O3 — CID 154827443

IUPAC7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(C)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CNC1
InChIInChI=1S/C23H28ClN3O3/c1-12-7-14(3)26-22(28)18(12)11-27-6-5-16-13(2)8-17(20(24)19(16)23(27)29)21(30-4)15-9-25-10-15/h7-8,15,18,21,25H,5-6,9-11H2,1-4H3
InChIKeyYQWRWGXCMRDWHZ-UHFFFAOYSA-N
MW429.95 g/mol
LogP3.12
Rot. Bonds5

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

7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one (PubChem CID 154827443) has the molecular formula C23H28ClN3O3 and a molecular weight of 429.95 g/mol. Its IUPAC name is 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one
PubChem CID154827443
Molecular FormulaC23H28ClN3O3
Molecular Weight429.95 g/mol
Exact Mass429.18
IUPAC Name7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(C)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CNC1
InChIInChI=1S/C23H28ClN3O3/c1-12-7-14(3)26-22(28)18(12)11-27-6-5-16-13(2)8-17(20(24)19(16)23(27)29)21(30-4)15-9-25-10-15/h7-8,15,18,21,25H,5-6,9-11H2,1-4H3
InChIKeyYQWRWGXCMRDWHZ-UHFFFAOYSA-N
XLogP3.12
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-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 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one (CID 154827443) is 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one is COC(c1cc(C)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CNC1.
What is the InChIKey of 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?
The InChIKey is YQWRWGXCMRDWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3/c1-12-7-14(3)26-22(28)18(12)11-27-6-5-16-13(2)8-17(20(24)19(16)23(27)29)21(30-4)15-9-25-10-15/h7-8,15,18,21,25H,5-6,9-11H2,1-4H3.
What are the key properties of 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one?
7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one has a molecular weight of 429.95 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[azetidin-3-yl(methoxy)methyl]-8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-5-methyl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).