[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

C26H24ClN5O2 — CID 122174498

IUPAC[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cc(Cl)ccc1Nc1ncc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C26H24ClN5O2/c1-34-23-16-18(27)9-10-22(23)30-25-20-7-3-2-6-19(20)21(17-29-25)26(33)32-14-12-31(13-15-32)24-8-4-5-11-28-24/h2-11,16-17H,12-15H2,1H3,(H,29,30)
InChIKeyASECEOAGKXQZKH-UHFFFAOYSA-N
MW473.96 g/mol
LogP5.00
Rot. Bonds5

About [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone

[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 122174498) has the molecular formula C26H24ClN5O2 and a molecular weight of 473.96 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID122174498
Molecular FormulaC26H24ClN5O2
Molecular Weight473.96 g/mol
Exact Mass473.16
IUPAC Name[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCOc1cc(Cl)ccc1Nc1ncc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12
InChIInChI=1S/C26H24ClN5O2/c1-34-23-16-18(27)9-10-22(23)30-25-20-7-3-2-6-19(20)21(17-29-25)26(33)32-14-12-31(13-15-32)24-8-4-5-11-28-24/h2-11,16-17H,12-15H2,1H3,(H,29,30)
InChIKeyASECEOAGKXQZKH-UHFFFAOYSA-N
XLogP5.00
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone with MolForge

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Related Compounds

5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 10142203
5-chloro-N-(5-chloropyridin-2-yl)-3-methoxy-2-(4-(2-oxopiperidin-1-yl)benzamido)benzamide
CID 10185995
N-(4-Chloro-2-methoxy-5-methylphenyl)-1-(piperidin-1-YL)isoquinoline-4-carboxamide
CID 16031334
N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449312
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-6-(2-oxo-1-pyridinyl)pyridine-3-carboxamide
CID 44449700
5-chloro-N-(5-chloro-2-pyridinyl)-3-[2-(dimethylamino)ethoxy]-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 44449734
2-(3,4-dichloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586147
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586154
2-(4-chloroanilino)-N-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropyl]pyridine-3-carboxamide
CID 44586155
2-(4-chloroanilino)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]pyridine-3-carboxamide
CID 44586157
2-(2-methoxyphenyl)-1-oxo-N-[2-oxo-2-[4-(2-pyridinyl)-1-piperazinyl]ethyl]-4-isoquinolinecarboxamide
CID 3237403
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)isoquinoline-4-carboxamide
CID 3242961

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 122174498) is [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is COc1cc(Cl)ccc1Nc1ncc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc12.
What is the InChIKey of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is ASECEOAGKXQZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5O2/c1-34-23-16-18(27)9-10-22(23)30-25-20-7-3-2-6-19(20)21(17-29-25)26(33)32-14-12-31(13-15-32)24-8-4-5-11-28-24/h2-11,16-17H,12-15H2,1H3,(H,29,30).
What are the key properties of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone?
[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 473.96 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 122174498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).