(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one

C27H37N3O6S — CID 92771174

IUPAC(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1
InChIInChI=1S/C27H37N3O6S/c1-6-19(2)27(31)29-13-11-28(12-14-29)23-17-22(7-8-24(23)34-3)37(32,33)30-10-9-20-15-25(35-4)26(36-5)16-21(20)18-30/h7-8,15-17,19H,6,9-14,18H2,1-5H3/t19-/m1/s1
InChIKeyCCNLZBSQXPJQCJ-LJQANCHMSA-N
MW531.68 g/mol
LogP3.15
Rot. Bonds8

About (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one

(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one (PubChem CID 92771174) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
PubChem CID92771174
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one
SMILESCC[C@@H](C)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1
InChIInChI=1S/C27H37N3O6S/c1-6-19(2)27(31)29-13-11-28(12-14-29)23-17-22(7-8-24(23)34-3)37(32,33)30-10-9-20-15-25(35-4)26(36-5)16-21(20)18-30/h7-8,15-17,19H,6,9-14,18H2,1-5H3/t19-/m1/s1
InChIKeyCCNLZBSQXPJQCJ-LJQANCHMSA-N
XLogP3.15
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 46088745
cyclohexyl-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088638
methyl 5-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-5-oxopentanoate
CID 46088601
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 46088688
2-[3-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088792
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
2-[4-methoxy-3-(4-methylpiperazin-1-yl)phenyl]sulfonyl-7-phenyl-3,4-dihydro-1H-isoquinoline
CID 18354575
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one?
The IUPAC name of (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) is (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one?
The canonical SMILES for (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one is CC[C@@H](C)C(=O)N1CCN(c2cc(S(=O)(=O)N3CCc4cc(OC)c(OC)cc4C3)ccc2OC)CC1.
What is the InChIKey of (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one?
The InChIKey is CCNLZBSQXPJQCJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-6-19(2)27(31)29-13-11-28(12-14-29)23-17-22(7-8-24(23)34-3)37(32,33)30-10-9-20-15-25(35-4)26(36-5)16-21(20)18-30/h7-8,15-17,19H,6,9-14,18H2,1-5H3/t19-/m1/s1.
What are the key properties of (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one?
(2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one has a molecular weight of 531.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2-methylbutan-1-one is sourced from PubChem (CID 92771174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).