1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one

C33H40ClN3O4 — CID 53261722

IUPAC1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCN(C)CC1)C(=O)C2
InChIInChI=1S/C33H40ClN3O4/c1-5-39-30-20-25-21-32(38)37(33(24-8-10-26(34)11-9-24)27(25)22-31(30)40-6-2)28-12-7-23(3)19-29(28)41-18-17-36-15-13-35(4)14-16-36/h7-12,19-20,22,33H,5-6,13-18,21H2,1-4H3
InChIKeyWXMVKMFCLIZMNL-UHFFFAOYSA-N
MW578.15 g/mol
LogP5.75
Rot. Bonds10

About 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one (PubChem CID 53261722) has the molecular formula C33H40ClN3O4 and a molecular weight of 578.15 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one
PubChem CID53261722
Molecular FormulaC33H40ClN3O4
Molecular Weight578.15 g/mol
Exact Mass577.27
IUPAC Name1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCN(C)CC1)C(=O)C2
InChIInChI=1S/C33H40ClN3O4/c1-5-39-30-20-25-21-32(38)37(33(24-8-10-26(34)11-9-24)27(25)22-31(30)40-6-2)28-12-7-23(3)19-29(28)41-18-17-36-15-13-35(4)14-16-36/h7-12,19-20,22,33H,5-6,13-18,21H2,1-4H3
InChIKeyWXMVKMFCLIZMNL-UHFFFAOYSA-N
XLogP5.75
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.15
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one (CID 53261722) is 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one is CCOc1cc2c(cc1OCC)C(c1ccc(Cl)cc1)N(c1ccc(C)cc1OCCN1CCN(C)CC1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one?
The InChIKey is WXMVKMFCLIZMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O4/c1-5-39-30-20-25-21-32(38)37(33(24-8-10-26(34)11-9-24)27(25)22-31(30)40-6-2)28-12-7-23(3)19-29(28)41-18-17-36-15-13-35(4)14-16-36/h7-12,19-20,22,33H,5-6,13-18,21H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one has a molecular weight of 578.15 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 53261722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).