2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

C31H32N2O4S — CID 10414598

IUPAC2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESO=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C31H32N2O4S/c34-26-12-15-29-25(22-26)16-19-33(38(35,36)30-9-5-7-23-6-1-2-8-28(23)30)31(29)24-10-13-27(14-11-24)37-21-20-32-17-3-4-18-32/h1-2,5-15,22,31,34H,3-4,16-21H2
InChIKeyOEVPCWZBGFRZNA-UHFFFAOYSA-N
MW528.67 g/mol
LogP5.36
Rot. Bonds7

About 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol

2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 10414598) has the molecular formula C31H32N2O4S and a molecular weight of 528.67 g/mol. Its IUPAC name is 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

Compound Name2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
PubChem CID10414598
Molecular FormulaC31H32N2O4S
Molecular Weight528.67 g/mol
Exact Mass528.21
IUPAC Name2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol
SMILESO=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C31H32N2O4S/c34-26-12-15-29-25(22-26)16-19-33(38(35,36)30-9-5-7-23-6-1-2-8-28(23)30)31(29)24-10-13-27(14-11-24)37-21-20-32-17-3-4-18-32/h1-2,5-15,22,31,34H,3-4,16-21H2
InChIKeyOEVPCWZBGFRZNA-UHFFFAOYSA-N
XLogP5.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.67
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 10414598) is 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is O=S(=O)(c1cccc2ccccc12)N1CCc2cc(O)ccc2C1c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is OEVPCWZBGFRZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S/c34-26-12-15-29-25(22-26)16-19-33(38(35,36)30-9-5-7-23-6-1-2-8-28(23)30)31(29)24-10-13-27(14-11-24)37-21-20-32-17-3-4-18-32/h1-2,5-15,22,31,34H,3-4,16-21H2.
What are the key properties of 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 528.67 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-ylsulfonyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 10414598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).