2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline

C27H31N3O3S — CID 18354575

IUPAC2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccc(-c4ccccc4)cc3C2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H31N3O3S/c1-28-14-16-29(17-15-28)26-19-25(10-11-27(26)33-2)34(31,32)30-13-12-22-8-9-23(18-24(22)20-30)21-6-4-3-5-7-21/h3-11,18-19H,12-17,20H2,1-2H3
InChIKeyYTQCQZLEPSVMDU-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline

2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 18354575) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID18354575
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccc(-c4ccccc4)cc3C2)cc1N1CCN(C)CC1
InChIInChI=1S/C27H31N3O3S/c1-28-14-16-29(17-15-28)26-19-25(10-11-27(26)33-2)34(31,32)30-13-12-22-8-9-23(18-24(22)20-30)21-6-4-3-5-7-21/h3-11,18-19H,12-17,20H2,1-2H3
InChIKeyYTQCQZLEPSVMDU-UHFFFAOYSA-N
XLogP3.86
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
N-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]-4-phenylbenzenesulfonamide
CID 18180082
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
CID 92771174
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
(2,5-difluorophenyl)-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088318
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088362

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline (CID 18354575) is 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline is COc1ccc(S(=O)(=O)N2CCc3ccc(-c4ccccc4)cc3C2)cc1N1CCN(C)CC1.
What is the InChIKey of 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is YTQCQZLEPSVMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-28-14-16-29(17-15-28)26-19-25(10-11-27(26)33-2)34(31,32)30-13-12-22-8-9-23(18-24(22)20-30)21-6-4-3-5-7-21/h3-11,18-19H,12-17,20H2,1-2H3.
What are the key properties of 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline?
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 477.63 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18354575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).