[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

C31H36N2O6S — CID 4182355

IUPAC[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2
InChIInChI=1S/C31H36N2O6S/c1-21-15-22(2)17-25(16-21)39-20-28-27-19-30(38-4)29(37-3)18-24(27)11-14-33(28)31(34)23-7-9-26(10-8-23)40(35,36)32-12-5-6-13-32/h7-10,15-19,28H,5-6,11-14,20H2,1-4H3
InChIKeyXZTGHLLSGMLDSX-UHFFFAOYSA-N
MW564.70 g/mol
LogP4.92
Rot. Bonds8

About [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone

[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (PubChem CID 4182355) has the molecular formula C31H36N2O6S and a molecular weight of 564.70 g/mol. Its IUPAC name is [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
PubChem CID4182355
Molecular FormulaC31H36N2O6S
Molecular Weight564.70 g/mol
Exact Mass564.23
IUPAC Name[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
SMILESCOc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2
InChIInChI=1S/C31H36N2O6S/c1-21-15-22(2)17-25(16-21)39-20-28-27-19-30(38-4)29(37-3)18-24(27)11-14-33(28)31(34)23-7-9-26(10-8-23)40(35,36)32-12-5-6-13-32/h7-10,15-19,28H,5-6,11-14,20H2,1-4H3
InChIKeyXZTGHLLSGMLDSX-UHFFFAOYSA-N
XLogP4.92
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.70
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The IUPAC name of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone (CID 4182355) is [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone.
What is the SMILES notation for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The canonical SMILES for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is COc1cc2c(cc1OC)C(COc1cc(C)cc(C)c1)N(C(=O)c1ccc(S(=O)(=O)N3CCCC3)cc1)CC2.
What is the InChIKey of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
The InChIKey is XZTGHLLSGMLDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O6S/c1-21-15-22(2)17-25(16-21)39-20-28-27-19-30(38-4)29(37-3)18-24(27)11-14-33(28)31(34)23-7-9-26(10-8-23)40(35,36)32-12-5-6-13-32/h7-10,15-19,28H,5-6,11-14,20H2,1-4H3.
What are the key properties of [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone?
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone has a molecular weight of 564.70 g/mol, XLogP of 4.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone is sourced from PubChem (CID 4182355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).