5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

C36H37NO5S — CID 54711552

IUPAC5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C(=O)O1
InChIInChI=1S/C36H37NO5S/c1-2-20-36(21-19-25-9-4-3-5-10-25)23-31(38)34(35(39)42-36)33(28-15-16-28)29-13-8-11-26(22-29)24-43(40,41)32-18-17-27-12-6-7-14-30(27)37-32/h3-14,17-18,22,28,33,38H,2,15-16,19-21,23-24H2,1H3
InChIKeyOKRUIZYMAASPEW-UHFFFAOYSA-N
MW595.76 g/mol
LogP7.63
Rot. Bonds11

About 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one

5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (PubChem CID 54711552) has the molecular formula C36H37NO5S and a molecular weight of 595.76 g/mol. Its IUPAC name is 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
PubChem CID54711552
Molecular FormulaC36H37NO5S
Molecular Weight595.76 g/mol
Exact Mass595.24
IUPAC Name5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C(=O)O1
InChIInChI=1S/C36H37NO5S/c1-2-20-36(21-19-25-9-4-3-5-10-25)23-31(38)34(35(39)42-36)33(28-15-16-28)29-13-8-11-26(22-29)24-43(40,41)32-18-17-27-12-6-7-14-30(27)37-32/h3-14,17-18,22,28,33,38H,2,15-16,19-21,23-24H2,1H3
InChIKeyOKRUIZYMAASPEW-UHFFFAOYSA-N
XLogP7.63
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.76
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one (CID 54711552) is 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccccc2)CC(O)=C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C(=O)O1.
What is the InChIKey of 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
The InChIKey is OKRUIZYMAASPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO5S/c1-2-20-36(21-19-25-9-4-3-5-10-25)23-31(38)34(35(39)42-36)33(28-15-16-28)29-13-8-11-26(22-29)24-43(40,41)32-18-17-27-12-6-7-14-30(27)37-32/h3-14,17-18,22,28,33,38H,2,15-16,19-21,23-24H2,1H3.
What are the key properties of 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one?
5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one has a molecular weight of 595.76 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54711552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).