2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one

C24H26N2O5 — CID 4695030

IUPAC2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-31-17-9-7-16(8-10-17)26-15-20(23(27)25-11-5-6-12-25)18-13-21(29-2)22(30-3)14-19(18)24(26)28/h7-10,13-15H,4-6,11-12H2,1-3H3
InChIKeyVXSXBMHSBSGAHL-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.64
Rot. Bonds6

About 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one (PubChem CID 4695030) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
PubChem CID4695030
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C24H26N2O5/c1-4-31-17-9-7-16(8-10-17)26-15-20(23(27)25-11-5-6-12-25)18-13-21(29-2)22(30-3)14-19(18)24(26)28/h7-10,13-15H,4-6,11-12H2,1-3H3
InChIKeyVXSXBMHSBSGAHL-UHFFFAOYSA-N
XLogP3.64
TPSA70.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682
N-cycloheptyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224935
N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 4694947
2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
CID 92653473
N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224714
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-[1-(2,2,2-trifluoroethyl)-3,4-dihydro-2H-quinolin-7-yl]isoquinolin-1-one
CID 175938801
6,7-dimethoxy-2-(6-methoxy-1H-indol-4-yl)-4-(piperidine-1-carbonyl)isoquinolin-1-one
CID 175938805
4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
6,7-dimethoxy-4-(piperidine-1-carbonyl)-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)isoquinolin-1-one
CID 175938979
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one (CID 4695030) is 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one is CCOc1ccc(-n2cc(C(=O)N3CCCC3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one?
The InChIKey is VXSXBMHSBSGAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-31-17-9-7-16(8-10-17)26-15-20(23(27)25-11-5-6-12-25)18-13-21(29-2)22(30-3)14-19(18)24(26)28/h7-10,13-15H,4-6,11-12H2,1-3H3.
What are the key properties of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one?
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one has a molecular weight of 422.48 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 4695030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).