2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one

C27H38N2O6 — CID 22750118

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCOc1ccc(CCN(C)CCCN2C(=O)c3cc(OC)c(OC)cc3C(C)(C)C2O)cc1OC
InChIInChI=1S/C27H38N2O6/c1-27(2)20-17-24(35-7)23(34-6)16-19(20)25(30)29(26(27)31)13-8-12-28(3)14-11-18-9-10-21(32-4)22(15-18)33-5/h9-10,15-17,26,31H,8,11-14H2,1-7H3
InChIKeyOFOAYAVXFWHTFQ-UHFFFAOYSA-N
MW486.61 g/mol
LogP3.34
Rot. Bonds11

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one

2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one (PubChem CID 22750118) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
PubChem CID22750118
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
SMILESCOc1ccc(CCN(C)CCCN2C(=O)c3cc(OC)c(OC)cc3C(C)(C)C2O)cc1OC
InChIInChI=1S/C27H38N2O6/c1-27(2)20-17-24(35-7)23(34-6)16-19(20)25(30)29(26(27)31)13-8-12-28(3)14-11-18-9-10-21(32-4)22(15-18)33-5/h9-10,15-17,26,31H,8,11-14H2,1-7H3
InChIKeyOFOAYAVXFWHTFQ-UHFFFAOYSA-N
XLogP3.34
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
CID 15650827
6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one
CID 19982067
6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride
CID 19982066
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
3-[3-[5-(3,4-dimethoxyphenyl)pentyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
CID 13319937
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one (CID 22750118) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one is COc1ccc(CCN(C)CCCN2C(=O)c3cc(OC)c(OC)cc3C(C)(C)C2O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one?
The InChIKey is OFOAYAVXFWHTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-27(2)20-17-24(35-7)23(34-6)16-19(20)25(30)29(26(27)31)13-8-12-28(3)14-11-18-9-10-21(32-4)22(15-18)33-5/h9-10,15-17,26,31H,8,11-14H2,1-7H3.
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one has a molecular weight of 486.61 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one is sourced from PubChem (CID 22750118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).