(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

C20H23NO6S — CID 70951698

IUPAC(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C20H23NO6S/c1-12(2)27-19-5-4-15(28(3,25)26)10-16(19)20(24)21-7-6-13-8-17(22)18(23)9-14(13)11-21/h4-5,8-10,12,22-23H,6-7,11H2,1-3H3
InChIKeySNRBFRNWEROVNU-UHFFFAOYSA-N
MW405.47 g/mol
LogP2.49
Rot. Bonds4

About (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone

(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 70951698) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID70951698
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(O)c(O)cc2C1
InChIInChI=1S/C20H23NO6S/c1-12(2)27-19-5-4-15(28(3,25)26)10-16(19)20(24)21-7-6-13-8-17(22)18(23)9-14(13)11-21/h4-5,8-10,12,22-23H,6-7,11H2,1-3H3
InChIKeySNRBFRNWEROVNU-UHFFFAOYSA-N
XLogP2.49
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 70951698) is (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCc2cc(O)c(O)cc2C1.
What is the InChIKey of (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is SNRBFRNWEROVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-12(2)27-19-5-4-15(28(3,25)26)10-16(19)20(24)21-7-6-13-8-17(22)18(23)9-14(13)11-21/h4-5,8-10,12,22-23H,6-7,11H2,1-3H3.
What are the key properties of (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
(6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 405.47 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 70951698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).