2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one

C24H34N4O4 — CID 71565998

IUPAC2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(CCN3CCCC3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C24H34N4O4/c1-4-27-17-20(18-15-21(31-2)22(32-3)16-19(18)23(27)29)24(30)28-13-11-26(12-14-28)10-9-25-7-5-6-8-25/h15-17H,4-14H2,1-3H3
InChIKeyLMHDGHWUQNHVMY-UHFFFAOYSA-N
MW442.56 g/mol
LogP1.89
Rot. Bonds7

About 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one

2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one (PubChem CID 71565998) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
PubChem CID71565998
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(CCN3CCCC3)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C24H34N4O4/c1-4-27-17-20(18-15-21(31-2)22(32-3)16-19(18)23(27)29)24(30)28-13-11-26(12-14-28)10-9-25-7-5-6-8-25/h15-17H,4-14H2,1-3H3
InChIKeyLMHDGHWUQNHVMY-UHFFFAOYSA-N
XLogP1.89
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one with MolForge

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Related Compounds

4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 71565997
2-ethyl-6,7-dimethoxy-4-(4-piperidin-1-ylpiperidine-1-carbonyl)isoquinolin-1-one
CID 71565996
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 15996575
ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
CID 5322748
2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 129111305
6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 5322754
1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxamide
CID 5322774
6,7-dimethoxy-2-(2-methylpropyl)-4-(4-phenylpiperazine-1-carbonyl)isoquinolin-1-one
CID 5322758
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
(4-ethylpiperazin-1-yl)-(2,4,5-trimethoxyphenyl)methanone
CID 25236189

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
The IUPAC name of 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one (CID 71565998) is 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one.
What is the SMILES notation for 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
The canonical SMILES for 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one is CCn1cc(C(=O)N2CCN(CCN3CCCC3)CC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
The InChIKey is LMHDGHWUQNHVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-4-27-17-20(18-15-21(31-2)22(32-3)16-19(18)23(27)29)24(30)28-13-11-26(12-14-28)10-9-25-7-5-6-8-25/h15-17H,4-14H2,1-3H3.
What are the key properties of 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one?
2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one has a molecular weight of 442.56 g/mol, XLogP of 1.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one is sourced from PubChem (CID 71565998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).