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

C22H25Cl2N3O2 — CID 154827449

IUPAC7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CNC3)c(Cl)c2C1=O
InChIInChI=1S/C22H25Cl2N3O2/c1-11-6-12(2)26-21(28)17(11)10-27-5-4-15-18(23)7-16(13(3)14-8-25-9-14)20(24)19(15)22(27)29/h6-7,13-14,17,25H,4-5,8-10H2,1-3H3
InChIKeyVJRMNNOMWQOCJU-UHFFFAOYSA-N
MW434.37 g/mol
LogP3.88
Rot. Bonds4

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

7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827449) has the molecular formula C22H25Cl2N3O2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827449
Molecular FormulaC22H25Cl2N3O2
Molecular Weight434.37 g/mol
Exact Mass433.13
IUPAC Name7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CNC3)c(Cl)c2C1=O
InChIInChI=1S/C22H25Cl2N3O2/c1-11-6-12(2)26-21(28)17(11)10-27-5-4-15-18(23)7-16(13(3)14-8-25-9-14)20(24)19(15)22(27)29/h6-7,13-14,17,25H,4-5,8-10H2,1-3H3
InChIKeyVJRMNNOMWQOCJU-UHFFFAOYSA-N
XLogP3.88
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 154827449) is 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)C3CNC3)c(Cl)c2C1=O.
What is the InChIKey of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is VJRMNNOMWQOCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O2/c1-11-6-12(2)26-21(28)17(11)10-27-5-4-15-18(23)7-16(13(3)14-8-25-9-14)20(24)19(15)22(27)29/h6-7,13-14,17,25H,4-5,8-10H2,1-3H3.
What are the key properties of 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 434.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(azetidin-3-yl)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).