4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide

C31H38N4O5S — CID 58794169

IUPAC4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1ccc(CC(=O)N2CCc3c(OC)ccc(N4CCN(C)CC4)c3C2)cc1
InChIInChI=1S/C31H38N4O5S/c1-33-16-18-34(19-17-33)28-12-13-30(40-3)26-14-15-35(22-27(26)28)31(36)20-23-8-10-25(11-9-23)41(37,38)32-21-24-6-4-5-7-29(24)39-2/h4-13,32H,14-22H2,1-3H3
InChIKeyHPXODHAETLLQAK-UHFFFAOYSA-N
MW578.74 g/mol
LogP3.06
Rot. Bonds9

About 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide

4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 58794169) has the molecular formula C31H38N4O5S and a molecular weight of 578.74 g/mol. Its IUPAC name is 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID58794169
Molecular FormulaC31H38N4O5S
Molecular Weight578.74 g/mol
Exact Mass578.26
IUPAC Name4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccccc1CNS(=O)(=O)c1ccc(CC(=O)N2CCc3c(OC)ccc(N4CCN(C)CC4)c3C2)cc1
InChIInChI=1S/C31H38N4O5S/c1-33-16-18-34(19-17-33)28-12-13-30(40-3)26-14-15-35(22-27(26)28)31(36)20-23-8-10-25(11-9-23)41(37,38)32-21-24-6-4-5-7-29(24)39-2/h4-13,32H,14-22H2,1-3H3
InChIKeyHPXODHAETLLQAK-UHFFFAOYSA-N
XLogP3.06
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.74
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide with MolForge

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Related Compounds

2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
CID 69443947
N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]benzamide
CID 58794124
N-[5-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentyl]benzamide
CID 58794062
tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
CID 69448373
5-methoxy-N-[4-[(6-methoxypyridazin-3-yl)sulfamoyl]phenyl]-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 58794096
4-(chloromethyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 172793035
4-(bromomethyl)-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 65481384
[4-[(2-methoxyphenyl)methylsulfamoyl]phenyl] acetate
CID 57422344
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-(2-phenylethyl)benzenesulfonamide
CID 126242055
4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 6457606

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide (CID 58794169) is 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide is COc1ccccc1CNS(=O)(=O)c1ccc(CC(=O)N2CCc3c(OC)ccc(N4CCN(C)CC4)c3C2)cc1.
What is the InChIKey of 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is HPXODHAETLLQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5S/c1-33-16-18-34(19-17-33)28-12-13-30(40-3)26-14-15-35(22-27(26)28)31(36)20-23-8-10-25(11-9-23)41(37,38)32-21-24-6-4-5-7-29(24)39-2/h4-13,32H,14-22H2,1-3H3.
What are the key properties of 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide?
4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 578.74 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-[(2-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 58794169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).