N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide

C22H23ClN4O — CID 122174520

IUPACN-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3cccc(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C22H23ClN4O/c1-2-26-10-12-27(13-11-26)21-19-9-4-3-8-18(19)20(15-24-21)22(28)25-17-7-5-6-16(23)14-17/h3-9,14-15H,2,10-13H2,1H3,(H,25,28)
InChIKeyPFLPWXSBHOZORY-UHFFFAOYSA-N
MW394.91 g/mol
LogP4.28
Rot. Bonds4

About N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide

N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (PubChem CID 122174520) has the molecular formula C22H23ClN4O and a molecular weight of 394.91 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
PubChem CID122174520
Molecular FormulaC22H23ClN4O
Molecular Weight394.91 g/mol
Exact Mass394.16
IUPAC NameN-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
SMILESCCN1CCN(c2ncc(C(=O)Nc3cccc(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C22H23ClN4O/c1-2-26-10-12-27(13-11-26)21-19-9-4-3-8-18(19)20(15-24-21)22(28)25-17-7-5-6-16(23)14-17/h3-9,14-15H,2,10-13H2,1H3,(H,25,28)
InChIKeyPFLPWXSBHOZORY-UHFFFAOYSA-N
XLogP4.28
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.91
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208641
N-(3-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360419
N-(4-chloro-2-methylphenyl)-1-piperidin-1-ylisoquinoline-4-carboxamide
CID 46360413
ethyl 3-[(1-morpholin-4-ylisoquinoline-4-carbonyl)amino]benzoate
CID 46360319
2-(4-ethylpiperazin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 46363303
N-(3-chlorophenyl)-4-pyrrolidin-1-ylphthalazine-1-carboxamide
CID 42690640
1-piperidin-1-yl-N-(4-propan-2-ylphenyl)isoquinoline-4-carboxamide
CID 46360377
N-(4-ethoxyphenyl)-1-morpholin-4-ylisoquinoline-4-carboxamide
CID 46360297
6-[(3-chlorobenzoyl)amino]-2-(4-ethylpiperazin-1-yl)quinoline-4-carboxylic acid
CID 50784144
5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 2949855
4-amino-2-(4-ethylpiperazin-1-yl)-N-phenylpyrimidine-5-carboxamide
CID 53143924
6-(azetidin-1-yl)-5-chloro-N-(3-chlorophenyl)pyridine-3-carboxamide
CID 25176419

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide (CID 122174520) is N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is CCN1CCN(c2ncc(C(=O)Nc3cccc(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
The InChIKey is PFLPWXSBHOZORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O/c1-2-26-10-12-27(13-11-26)21-19-9-4-3-8-18(19)20(15-24-21)22(28)25-17-7-5-6-16(23)14-17/h3-9,14-15H,2,10-13H2,1H3,(H,25,28).
What are the key properties of N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide?
N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide has a molecular weight of 394.91 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 122174520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).