methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C24H23NO5S — CID 51392411

IUPACmethyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO5S/c1-30-24(27)22-15-19-8-4-5-9-20(19)16-25(22)23(26)12-13-31(28,29)21-11-10-17-6-2-3-7-18(17)14-21/h2-11,14,22H,12-13,15-16H2,1H3/t22-/m1/s1
InChIKeyUDROFRHOPVLDBV-JOCHJYFZSA-N
MW437.52 g/mol
LogP3.13
Rot. Bonds5

About methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 51392411) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID51392411
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Namemethyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCS(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H23NO5S/c1-30-24(27)22-15-19-8-4-5-9-20(19)16-25(22)23(26)12-13-31(28,29)21-11-10-17-6-2-3-7-18(17)14-21/h2-11,14,22H,12-13,15-16H2,1H3/t22-/m1/s1
InChIKeyUDROFRHOPVLDBV-JOCHJYFZSA-N
XLogP3.13
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 51392411) is methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@H]1Cc2ccccc2CN1C(=O)CCS(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is UDROFRHOPVLDBV-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-30-24(27)22-15-19-8-4-5-9-20(19)16-25(22)23(26)12-13-31(28,29)21-11-10-17-6-2-3-7-18(17)14-21/h2-11,14,22H,12-13,15-16H2,1H3/t22-/m1/s1.
What are the key properties of methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-(3-naphthalen-2-ylsulfonylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 51392411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).