1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide

C26H32ClN5O — CID 22334402

IUPAC1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C26H32ClN5O/c1-3-31-13-15-32(16-14-31)12-6-11-28-26(33)23-18-29-25(22-8-5-4-7-21(22)23)30-20-10-9-19(2)24(27)17-20/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyQAQMCLUDRDVJNF-UHFFFAOYSA-N
MW466.03 g/mol
LogP4.70
Rot. Bonds8

About 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide

1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide (PubChem CID 22334402) has the molecular formula C26H32ClN5O and a molecular weight of 466.03 g/mol. Its IUPAC name is 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide
PubChem CID22334402
Molecular FormulaC26H32ClN5O
Molecular Weight466.03 g/mol
Exact Mass465.23
IUPAC Name1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide
SMILESCCN1CCN(CCCNC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)CC1
InChIInChI=1S/C26H32ClN5O/c1-3-31-13-15-32(16-14-31)12-6-11-28-26(33)23-18-29-25(22-8-5-4-7-21(22)23)30-20-10-9-19(2)24(27)17-20/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyQAQMCLUDRDVJNF-UHFFFAOYSA-N
XLogP4.70
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide
CID 22334443
(4-benzylpiperidin-1-yl)-[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]methanone
CID 22334347
2,5-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 47029242
1-(3-chloro-4-methylanilino)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]isoquinoline-4-carboxamide
CID 92653125
5-amino-N-[3-(4-ethylpiperazin-1-yl)propyl]-2-methylbenzamide;trihydrochloride
CID 120647882
3,4-dichloro-N-[3-(4-ethylpiperazin-1-yl)propyl]benzamide
CID 110444148
N-butyl-1-(methylamino)isoquinoline-4-carboxamide
CID 106769901
[1-(3-chloro-4-methylanilino)isoquinolin-4-yl]-[4-(4-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 22334363
4-(3-chloro-4-methylanilino)-N-(3-pyrrolidin-1-ylpropyl)furo[3,2-c]pyridine-6-carboxamide
CID 53079750
4-(3-chloro-4-methylanilino)-N-(3-piperidin-1-ylpropyl)furo[3,2-c]pyridine-6-carboxamide
CID 53079749
1-(3-chloro-4-methylphenyl)-3-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 22430349
N-(3-chloro-4-methylphenyl)-2-(4-ethylpiperazin-1-yl)-4-methylpyrimidine-5-carboxamide
CID 20959576

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide?
The IUPAC name of 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide (CID 22334402) is 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide?
The canonical SMILES for 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide is CCN1CCN(CCCNC(=O)c2cnc(Nc3ccc(C)c(Cl)c3)c3ccccc23)CC1.
What is the InChIKey of 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide?
The InChIKey is QAQMCLUDRDVJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O/c1-3-31-13-15-32(16-14-31)12-6-11-28-26(33)23-18-29-25(22-8-5-4-7-21(22)23)30-20-10-9-19(2)24(27)17-20/h4-5,7-10,17-18H,3,6,11-16H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide?
1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide has a molecular weight of 466.03 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylanilino)-N-[3-(4-ethylpiperazin-1-yl)propyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 22334402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).