[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone

C27H25ClN4O2 — CID 15987832

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C27H25ClN4O2/c1-34-22-11-9-20(10-12-22)30-26-24-8-3-2-7-23(24)25(18-29-26)27(33)32-15-13-31(14-16-32)21-6-4-5-19(28)17-21/h2-12,17-18H,13-16H2,1H3,(H,29,30)
InChIKeyFOZJWWBZDQTARR-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.60
Rot. Bonds5

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone (PubChem CID 15987832) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone
PubChem CID15987832
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C27H25ClN4O2/c1-34-22-11-9-20(10-12-22)30-26-24-8-3-2-7-23(24)25(18-29-26)27(33)32-15-13-31(14-16-32)21-6-4-5-19(28)17-21/h2-12,17-18H,13-16H2,1H3,(H,29,30)
InChIKeyFOZJWWBZDQTARR-UHFFFAOYSA-N
XLogP5.60
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone (CID 15987832) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone is COc1ccc(Nc2ncc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc23)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone?
The InChIKey is FOZJWWBZDQTARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-34-22-11-9-20(10-12-22)30-26-24-8-3-2-7-23(24)25(18-29-26)27(33)32-15-13-31(14-16-32)21-6-4-5-19(28)17-21/h2-12,17-18H,13-16H2,1H3,(H,29,30).
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone has a molecular weight of 472.98 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxyanilino)isoquinolin-4-yl]methanone is sourced from PubChem (CID 15987832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).