4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one

C23H34N4O4 — CID 71565997

IUPAC4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(CCCN(C)C)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H34N4O4/c1-6-26-16-19(17-14-20(30-4)21(31-5)15-18(17)22(26)28)23(29)27-12-10-25(11-13-27)9-7-8-24(2)3/h14-16H,6-13H2,1-5H3
InChIKeyBCZRKMCPEZDGQN-UHFFFAOYSA-N
MW430.55 g/mol
LogP1.75
Rot. Bonds8

About 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one

4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one (PubChem CID 71565997) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
PubChem CID71565997
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
SMILESCCn1cc(C(=O)N2CCN(CCCN(C)C)CC2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C23H34N4O4/c1-6-26-16-19(17-14-20(30-4)21(31-5)15-18(17)22(26)28)23(29)27-12-10-25(11-13-27)9-7-8-24(2)3/h14-16H,6-13H2,1-5H3
InChIKeyBCZRKMCPEZDGQN-UHFFFAOYSA-N
XLogP1.75
TPSA67.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one with MolForge

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Related Compounds

2-ethyl-6,7-dimethoxy-4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoquinolin-1-one
CID 71565998
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
(3,4-dimethoxyphenyl)-[4-[3-(dimethylamino)propyl]piperazin-1-yl]methanone
CID 113073794
6,7-dimethoxy-4-(4-methylpiperidine-1-carbonyl)-2-(2-methylpropyl)isoquinolin-1-one
CID 5322754
ethyl 1-[6,7-dimethoxy-2-(2-methylpropyl)-1-oxoisoquinoline-4-carbonyl]piperidine-4-carboxylate
CID 5322748
N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 15996107
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
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
2-ethyl-1-(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 129111305

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The IUPAC name of 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one (CID 71565997) is 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one.
What is the SMILES notation for 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The canonical SMILES for 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one is CCn1cc(C(=O)N2CCN(CCCN(C)C)CC2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
The InChIKey is BCZRKMCPEZDGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-6-26-16-19(17-14-20(30-4)21(31-5)15-18(17)22(26)28)23(29)27-12-10-25(11-13-27)9-7-8-24(2)3/h14-16H,6-13H2,1-5H3.
What are the key properties of 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one?
4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one has a molecular weight of 430.55 g/mol, XLogP of 1.75, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one is sourced from PubChem (CID 71565997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).