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

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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).