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

C25H30N3O5+ — CID 3287682

IUPAC2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(C(=O)N3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C25H29N3O5/c1-5-33-18-8-6-17(7-9-18)28-16-21(24(29)27-12-10-26(2)11-13-27)19-14-22(31-3)23(32-4)15-20(19)25(28)30/h6-9,14-16H,5,10-13H2,1-4H3/p+1
InChIKeyDUYBAPHHWQNFIU-UHFFFAOYSA-O
MW452.53 g/mol
LogP1.38
Rot. Bonds6

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

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one (PubChem CID 3287682) has the molecular formula C25H30N3O5+ and a molecular weight of 452.53 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
PubChem CID3287682
Molecular FormulaC25H30N3O5+
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
SMILESCCOc1ccc(-n2cc(C(=O)N3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C25H29N3O5/c1-5-33-18-8-6-17(7-9-18)28-16-21(24(29)27-12-10-26(2)11-13-27)19-14-22(31-3)23(32-4)15-20(19)25(28)30/h6-9,14-16H,5,10-13H2,1-4H3/p+1
InChIKeyDUYBAPHHWQNFIU-UHFFFAOYSA-O
XLogP1.38
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
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
N-(2-bromo-4-methylphenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224714
2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxo-N-[[(2S)-oxolan-2-yl]methyl]isoquinoline-4-carboxamide
CID 92653473
4-(4-ethylpiperazine-1-carbonyl)-2-(4-methoxyphenyl)isoquinolin-1-one
CID 22549537
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
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733
(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092724
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
6-ethoxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30134004
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 15996575

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one?
The IUPAC name of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one (CID 3287682) is 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one is CCOc1ccc(-n2cc(C(=O)N3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one?
The InChIKey is DUYBAPHHWQNFIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H29N3O5/c1-5-33-18-8-6-17(7-9-18)28-16-21(24(29)27-12-10-26(2)11-13-27)19-14-22(31-3)23(32-4)15-20(19)25(28)30/h6-9,14-16H,5,10-13H2,1-4H3/p+1.
What are the key properties of 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one?
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one has a molecular weight of 452.53 g/mol, XLogP of 1.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one is sourced from PubChem (CID 3287682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).