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

C23H25ClN4O2 — CID 3236659

IUPACN-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc23)CC1
InChIInChI=1S/C23H25ClN4O2/c1-3-27-10-12-28(13-11-27)22-18-7-5-4-6-17(18)19(15-25-22)23(29)26-20-14-16(24)8-9-21(20)30-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29)
InChIKeyDRIGLOHKSIRHTN-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.29
Rot. Bonds5

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

N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 3236659) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID3236659
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC NameN-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc23)CC1
InChIInChI=1S/C23H25ClN4O2/c1-3-27-10-12-28(13-11-27)22-18-7-5-4-6-17(18)19(15-25-22)23(29)26-20-14-16(24)8-9-21(20)30-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29)
InChIKeyDRIGLOHKSIRHTN-UHFFFAOYSA-N
XLogP4.29
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 3236659) is N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is CCN1CCN(c2ncc(C(=O)Nc3cc(Cl)ccc3OC)c3ccccc23)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is DRIGLOHKSIRHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-27-10-12-28(13-11-27)22-18-7-5-4-6-17(18)19(15-25-22)23(29)26-20-14-16(24)8-9-21(20)30-2/h4-9,14-15H,3,10-13H2,1-2H3,(H,26,29).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 424.93 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 3236659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).