N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide

C24H27ClN4O3 — CID 3242961

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1
InChIInChI=1S/C24H27ClN4O3/c1-4-28-9-11-29(12-10-28)23-17-8-6-5-7-16(17)18(15-26-23)24(30)27-20-13-19(25)21(31-2)14-22(20)32-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,30)
InChIKeyZTAZPRXIXQQASE-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.30
Rot. Bonds6

About N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 3242961) has the molecular formula C24H27ClN4O3 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID3242961
Molecular FormulaC24H27ClN4O3
Molecular Weight454.96 g/mol
Exact Mass454.18
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1
InChIInChI=1S/C24H27ClN4O3/c1-4-28-9-11-29(12-10-28)23-17-8-6-5-7-16(17)18(15-26-23)24(30)27-20-13-19(25)21(31-2)14-22(20)32-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,30)
InChIKeyZTAZPRXIXQQASE-UHFFFAOYSA-N
XLogP4.30
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 3242961) is N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc23)CC1.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is ZTAZPRXIXQQASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O3/c1-4-28-9-11-29(12-10-28)23-17-8-6-5-7-16(17)18(15-26-23)24(30)27-20-13-19(25)21(31-2)14-22(20)32-3/h5-8,13-15H,4,9-12H2,1-3H3,(H,27,30).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3242961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).