9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

C25H29ClN2O5 — CID 155753277

IUPAC9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCOCC2)O4)c(=O)[nH]1
InChIInChI=1S/C25H29ClN2O5/c1-13-11-14(2)27-23(29)18(13)12-28-8-5-17-19(24(28)30)15(3)21-22(20(17)26)33-25(4,32-21)16-6-9-31-10-7-16/h11,16H,5-10,12H2,1-4H3,(H,27,29)
InChIKeyUUSSZUFDWSSAGP-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.07
Rot. Bonds3

About 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one

9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (PubChem CID 155753277) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.

Molecular Properties

Compound Name9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
PubChem CID155753277
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
SMILESCc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCOCC2)O4)c(=O)[nH]1
InChIInChI=1S/C25H29ClN2O5/c1-13-11-14(2)27-23(29)18(13)12-28-8-5-17-19(24(28)30)15(3)21-22(20(17)26)33-25(4,32-21)16-6-9-31-10-7-16/h11,16H,5-10,12H2,1-4H3,(H,27,29)
InChIKeyUUSSZUFDWSSAGP-UHFFFAOYSA-N
XLogP4.07
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The IUPAC name of 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one (CID 155753277) is 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one.
What is the SMILES notation for 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The canonical SMILES for 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is Cc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)OC(C)(C2CCOCC2)O4)c(=O)[nH]1.
What is the InChIKey of 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
The InChIKey is UUSSZUFDWSSAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-13-11-14(2)27-23(29)18(13)12-28-8-5-17-19(24(28)30)15(3)21-22(20(17)26)33-25(4,32-21)16-6-9-31-10-7-16/h11,16H,5-10,12H2,1-4H3,(H,27,29).
What are the key properties of 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one?
9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one has a molecular weight of 472.97 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one is sourced from PubChem (CID 155753277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).