[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C28H27ClN4O3 — CID 15987680

IUPAC[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1Nc1ncc(C(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc12
InChIInChI=1S/C28H27ClN4O3/c1-35-25-10-6-5-9-24(25)32-13-15-33(16-14-32)28(34)22-18-30-27(21-8-4-3-7-20(21)22)31-23-12-11-19(29)17-26(23)36-2/h3-12,17-18H,13-16H2,1-2H3,(H,30,31)
InChIKeyCIDPPRUOEHRGOZ-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.61
Rot. Bonds6

About [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 15987680) has the molecular formula C28H27ClN4O3 and a molecular weight of 503.00 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID15987680
Molecular FormulaC28H27ClN4O3
Molecular Weight503.00 g/mol
Exact Mass502.18
IUPAC Name[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1cc(Cl)ccc1Nc1ncc(C(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc12
InChIInChI=1S/C28H27ClN4O3/c1-35-25-10-6-5-9-24(25)32-13-15-33(16-14-32)28(34)22-18-30-27(21-8-4-3-7-20(21)22)31-23-12-11-19(29)17-26(23)36-2/h3-12,17-18H,13-16H2,1-2H3,(H,30,31)
InChIKeyCIDPPRUOEHRGOZ-UHFFFAOYSA-N
XLogP5.61
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 15987680) is [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1cc(Cl)ccc1Nc1ncc(C(=O)N2CCN(c3ccccc3OC)CC2)c2ccccc12.
What is the InChIKey of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is CIDPPRUOEHRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O3/c1-35-25-10-6-5-9-24(25)32-13-15-33(16-14-32)28(34)22-18-30-27(21-8-4-3-7-20(21)22)31-23-12-11-19(29)17-26(23)36-2/h3-12,17-18H,13-16H2,1-2H3,(H,30,31).
What are the key properties of [1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?
[1-(4-chloro-2-methoxyanilino)isoquinolin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 503.00 g/mol, XLogP of 5.61, 6 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-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 15987680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).