3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one

C30H34N2O6 — CID 21319069

IUPAC3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one
SMILESCCN(CC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1OC)c1ccccc1OC
InChIInChI=1S/C30H34N2O6/c1-6-32(25-9-7-8-10-27(25)36-4)18-22(33)19-38-28-14-12-21(16-29(28)37-5)26-15-20-11-13-23(35-3)17-24(20)30(34)31(26)2/h7-17,22,33H,6,18-19H2,1-5H3
InChIKeyXLHLAFANPCVOLE-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.50
Rot. Bonds11

About 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one

3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one (PubChem CID 21319069) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one
PubChem CID21319069
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC Name3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one
SMILESCCN(CC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1OC)c1ccccc1OC
InChIInChI=1S/C30H34N2O6/c1-6-32(25-9-7-8-10-27(25)36-4)18-22(33)19-38-28-14-12-21(16-29(28)37-5)26-15-20-11-13-23(35-3)17-24(20)30(34)31(26)2/h7-17,22,33H,6,18-19H2,1-5H3
InChIKeyXLHLAFANPCVOLE-UHFFFAOYSA-N
XLogP4.50
TPSA82.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

7-methoxy-2-methyl-3-phenylisoquinolin-1-one
CID 12931131
3-[4-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]phenyl]-7-methoxy-2-methylisoquinolin-1-one
CID 169439438
3-(4-methoxyphenyl)-2-methylisoquinolin-1-one
CID 1233900
2-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-6-methoxy-3-methylquinazolin-4-one
CID 15580746
3-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-2-methylisoquinolin-1-one
CID 86736532
(2S)-1-[5-chloro-2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxy-3-(N-ethyl-3,4-dimethoxyanilino)propan-2-ol
CID 70470553
7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one
CID 70618613
1-[(2,4-dimethoxyphenyl)methyl-methylamino]-3-naphthalen-2-yloxypropan-2-ol
CID 16553388
7-methoxy-2-methyl-3-[4-[3-[3-(3-methylanilino)propylamino]propoxy]phenyl]isoquinolin-1-one;hydrochloride
CID 70618612
3-[2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethyl]-7-methoxy-2-methylisoquinolin-1-one
CID 21319079
3-[[3-(dimethylamino)-2-hydroxypropoxy]methyl]-6-methoxy-2-methyl-4-phenylisoquinolin-1-one;hydrochloride
CID 68517864
[2-hydroxy-3-(2-methoxyphenoxy)propyl]-methylcarbamic acid
CID 54242139

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one?
The IUPAC name of 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one (CID 21319069) is 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one?
The canonical SMILES for 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one is CCN(CC(O)COc1ccc(-c2cc3ccc(OC)cc3c(=O)n2C)cc1OC)c1ccccc1OC.
What is the InChIKey of 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one?
The InChIKey is XLHLAFANPCVOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O6/c1-6-32(25-9-7-8-10-27(25)36-4)18-22(33)19-38-28-14-12-21(16-29(28)37-5)26-15-20-11-13-23(35-3)17-24(20)30(34)31(26)2/h7-17,22,33H,6,18-19H2,1-5H3.
What are the key properties of 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one?
3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one has a molecular weight of 518.61 g/mol, XLogP of 4.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(N-ethyl-2-methoxyanilino)-2-hydroxypropoxy]-3-methoxyphenyl]-7-methoxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 21319069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).