3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione

C30H33NO5S — CID 54141383

IUPAC3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C1=O
InChIInChI=1S/C30H33NO5S/c1-3-16-30(17-4-2)28(32)27(29(33)36-30)26(22-12-13-22)23-10-7-8-20(18-23)19-37(34,35)25-15-14-21-9-5-6-11-24(21)31-25/h5-11,14-15,18,22,26-27H,3-4,12-13,16-17,19H2,1-2H3
InChIKeyOBISAWCOIUUMMS-UHFFFAOYSA-N
MW519.66 g/mol
LogP5.78
Rot. Bonds10

About 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione

3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione (PubChem CID 54141383) has the molecular formula C30H33NO5S and a molecular weight of 519.66 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione
PubChem CID54141383
Molecular FormulaC30H33NO5S
Molecular Weight519.66 g/mol
Exact Mass519.21
IUPAC Name3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione
SMILESCCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C1=O
InChIInChI=1S/C30H33NO5S/c1-3-16-30(17-4-2)28(32)27(29(33)36-30)26(22-12-13-22)23-10-7-8-20(18-23)19-37(34,35)25-15-14-21-9-5-6-11-24(21)31-25/h5-11,14-15,18,22,26-27H,3-4,12-13,16-17,19H2,1-2H3
InChIKeyOBISAWCOIUUMMS-UHFFFAOYSA-N
XLogP5.78
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.66
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione?
The IUPAC name of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione (CID 54141383) is 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione.
What is the SMILES notation for 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione?
The canonical SMILES for 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione is CCCC1(CCC)OC(=O)C(C(c2cccc(CS(=O)(=O)c3ccc4ccccc4n3)c2)C2CC2)C1=O.
What is the InChIKey of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione?
The InChIKey is OBISAWCOIUUMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5S/c1-3-16-30(17-4-2)28(32)27(29(33)36-30)26(22-12-13-22)23-10-7-8-20(18-23)19-37(34,35)25-15-14-21-9-5-6-11-24(21)31-25/h5-11,14-15,18,22,26-27H,3-4,12-13,16-17,19H2,1-2H3.
What are the key properties of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione?
3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione has a molecular weight of 519.66 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-5,5-dipropyloxolane-2,4-dione is sourced from PubChem (CID 54141383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).