ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one

C24H30N2O4 — CID 145148191

IUPACethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
SMILESCC.COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN1CC(O)C1
InChIInChI=1S/C22H24N2O4.C2H6/c1-23-12-18(16-6-4-5-7-17(16)22(23)26)14-8-20(27-2)19(21(9-14)28-3)13-24-10-15(25)11-24;1-2/h4-9,12,15,25H,10-11,13H2,1-3H3;1-2H3
InChIKeyKMDBJKHKEGKZOS-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.43
Rot. Bonds5

About ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one

ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one (PubChem CID 145148191) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one.

Molecular Properties

Compound Nameethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
PubChem CID145148191
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nameethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one
SMILESCC.COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN1CC(O)C1
InChIInChI=1S/C22H24N2O4.C2H6/c1-23-12-18(16-6-4-5-7-17(16)22(23)26)14-8-20(27-2)19(21(9-14)28-3)13-24-10-15(25)11-24;1-2/h4-9,12,15,25H,10-11,13H2,1-3H3;1-2H3
InChIKeyKMDBJKHKEGKZOS-UHFFFAOYSA-N
XLogP3.43
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 170020193
tert-butyl N-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]carbamate
CID 139373686
1-[[4-(1,5-dimethyl-6-oxo-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]azetidine-3-carboxylic acid;ethane
CID 154672542
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-3-methylazetidine-3-carboxylic acid
CID 154672640
4-[4-[[4-(3-hydroxypropyl)piperazin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672442
4-[4-[(4-iodopiperazin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 167116914
4-[4-[[3-[(Z)-2-amino-3-(5-methoxypentylamino)prop-2-enoxy]azetidin-1-yl]methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 154672141
3-[4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 164719886
tert-butyl 4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 164720289
4-[3-chloro-4-[(3-fluoro-4-methyl-3-phosphanylpiperidin-1-yl)methyl]-5-methoxyphenyl]-2-methyl-2,7-naphthyridin-1-one
CID 169241818
4-[4-[(dimethylamino)methyl]-3,5-dimethoxyphenyl]-2-methyl-2,7-naphthyridin-1-one;ethane
CID 176971634
4-[3-chloro-4-[4-[2-[1-[[2-chloro-6-methoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]piperidin-4-yl]ethyl]piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
CID 170027037

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The IUPAC name of ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one (CID 145148191) is ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one.
What is the SMILES notation for ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The canonical SMILES for ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one is CC.COc1cc(-c2cn(C)c(=O)c3ccccc23)cc(OC)c1CN1CC(O)C1.
What is the InChIKey of ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
The InChIKey is KMDBJKHKEGKZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.C2H6/c1-23-12-18(16-6-4-5-7-17(16)22(23)26)14-8-20(27-2)19(21(9-14)28-3)13-24-10-15(25)11-24;1-2/h4-9,12,15,25H,10-11,13H2,1-3H3;1-2H3.
What are the key properties of ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one?
ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one has a molecular weight of 410.51 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[(3-hydroxyazetidin-1-yl)methyl]-3,5-dimethoxyphenyl]-2-methylisoquinolin-1-one is sourced from PubChem (CID 145148191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).