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

C24H25Cl2N3O3 — CID 154827397

IUPAC7-[1-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)N1CC(=C(C)c2cc(Cl)c3c(c2Cl)C(=O)N(CC2C(=O)N=C(C)C=C2C)CC3)C1
InChIInChI=1S/C24H25Cl2N3O3/c1-12-7-13(2)27-23(31)19(12)11-28-6-5-17-20(25)8-18(22(26)21(17)24(28)32)14(3)16-9-29(10-16)15(4)30/h7-8,19H,5-6,9-11H2,1-4H3
InChIKeyMIKOQCIVHYAEKK-UHFFFAOYSA-N
MW474.39 g/mol
LogP4.19
Rot. Bonds3

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

7-[1-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827397) has the molecular formula C24H25Cl2N3O3 and a molecular weight of 474.39 g/mol. Its IUPAC name is 7-[1-(1-acetylazetidin-3-ylidene)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-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827397
Molecular FormulaC24H25Cl2N3O3
Molecular Weight474.39 g/mol
Exact Mass473.13
IUPAC Name7-[1-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(=O)N1CC(=C(C)c2cc(Cl)c3c(c2Cl)C(=O)N(CC2C(=O)N=C(C)C=C2C)CC3)C1
InChIInChI=1S/C24H25Cl2N3O3/c1-12-7-13(2)27-23(31)19(12)11-28-6-5-17-20(25)8-18(22(26)21(17)24(28)32)14(3)16-9-29(10-16)15(4)30/h7-8,19H,5-6,9-11H2,1-4H3
InChIKeyMIKOQCIVHYAEKK-UHFFFAOYSA-N
XLogP4.19
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(1-acetylazetidin-3-ylidene)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-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 154827397) is 7-[1-(1-acetylazetidin-3-ylidene)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-(1-acetylazetidin-3-ylidene)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-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is CC(=O)N1CC(=C(C)c2cc(Cl)c3c(c2Cl)C(=O)N(CC2C(=O)N=C(C)C=C2C)CC3)C1.
What is the InChIKey of 7-[1-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is MIKOQCIVHYAEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O3/c1-12-7-13(2)27-23(31)19(12)11-28-6-5-17-20(25)8-18(22(26)21(17)24(28)32)14(3)16-9-29(10-16)15(4)30/h7-8,19H,5-6,9-11H2,1-4H3.
What are the key properties of 7-[1-(1-acetylazetidin-3-ylidene)ethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
7-[1-(1-acetylazetidin-3-ylidene)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 474.39 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(1-acetylazetidin-3-ylidene)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 154827397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).