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

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 Name: 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
• Molecular Formula: C₂₃H₂₈ClN₃O₃
• Molecular Weight: 429.95 g/mol
• Exact Mass: 429.18
• IUPAC Name: 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
• SMILES: COC(c1cc(C)c2c(c1Cl)C(=O)N(CC1C(=O)N=C(C)C=C1C)CC2)C1CNC1
• InChI: 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
• InChIKey: YQWRWGXCMRDWHZ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.95
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).

Sources

• PubChem CID 154827443 — identifiers, structure, computed properties (public domain)

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