N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine

C28H34N6O2 — CID 127046449

IUPACN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine
SMILESCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nccc3c2)CC1
InChIInChI=1S/C28H34N6O2/c1-4-33-11-13-34(14-12-33)23-7-8-26-21(17-23)9-10-29-28(26)30-27-18-22(31-32-27)6-5-20-15-24(35-2)19-25(16-20)36-3/h7-10,15-19H,4-6,11-14H2,1-3H3,(H2,29,30,31,32)
InChIKeyYQMWEDIEMJNMPV-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.65
Rot. Bonds9

About N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine

N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine (PubChem CID 127046449) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine
PubChem CID127046449
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC NameN-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine
SMILESCCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nccc3c2)CC1
InChIInChI=1S/C28H34N6O2/c1-4-33-11-13-34(14-12-33)23-7-8-26-21(17-23)9-10-29-28(26)30-27-18-22(31-32-27)6-5-20-15-24(35-2)19-25(16-20)36-3/h7-10,15-19H,4-6,11-14H2,1-3H3,(H2,29,30,31,32)
InChIKeyYQMWEDIEMJNMPV-UHFFFAOYSA-N
XLogP4.65
TPSA78.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine?
The IUPAC name of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine (CID 127046449) is N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine.
What is the SMILES notation for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine?
The canonical SMILES for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine is CCN1CCN(c2ccc3c(Nc4cc(CCc5cc(OC)cc(OC)c5)[nH]n4)nccc3c2)CC1.
What is the InChIKey of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine?
The InChIKey is YQMWEDIEMJNMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-4-33-11-13-34(14-12-33)23-7-8-26-21(17-23)9-10-29-28(26)30-27-18-22(31-32-27)6-5-20-15-24(35-2)19-25(16-20)36-3/h7-10,15-19H,4-6,11-14H2,1-3H3,(H2,29,30,31,32).
What are the key properties of N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine?
N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine has a molecular weight of 486.62 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,5-dimethoxyphenyl)ethyl]-1H-pyrazol-3-yl]-6-(4-ethylpiperazin-1-yl)isoquinolin-1-amine is sourced from PubChem (CID 127046449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).