4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C31H30N2O5S — CID 139719312

IUPAC4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC(c1ccc2ccn(S(=O)(=O)c3cccc4cccnc34)c2c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C31H30N2O5S/c1-2-23(28-30(34)24-11-5-3-4-6-12-26(24)38-31(28)35)22-15-14-20-16-18-33(25(20)19-22)39(36,37)27-13-7-9-21-10-8-17-32-29(21)27/h7-10,13-19,23,34H,2-6,11-12H2,1H3
InChIKeyUBSMCJTXLFVBQY-UHFFFAOYSA-N
MW542.66 g/mol
LogP6.29
Rot. Bonds5

About 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 139719312) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID139719312
Molecular FormulaC31H30N2O5S
Molecular Weight542.66 g/mol
Exact Mass542.19
IUPAC Name4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESCCC(c1ccc2ccn(S(=O)(=O)c3cccc4cccnc34)c2c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C31H30N2O5S/c1-2-23(28-30(34)24-11-5-3-4-6-12-26(24)38-31(28)35)22-15-14-20-16-18-33(25(20)19-22)39(36,37)27-13-7-9-21-10-8-17-32-29(21)27/h7-10,13-19,23,34H,2-6,11-12H2,1H3
InChIKeyUBSMCJTXLFVBQY-UHFFFAOYSA-N
XLogP6.29
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.66
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]pyridine-2-sulfonamide
CID 54691022
8-piperidin-1-ylsulfonylquinoline
CID 768759
8-(4-quinolin-8-ylsulfonylpiperazin-1-yl)sulfonylquinoline
CID 4173018
N-[[(2S)-oxolan-2-yl]methyl]quinoline-8-sulfonamide
CID 704975
N-[(1-quinolin-8-ylsulfonylpiperidin-4-yl)methyl]ethanamine;hydrochloride
CID 119990230
3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide
CID 67713467
1-(5-ethoxy-1-quinolin-8-ylsulfonylindol-4-yl)-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87546731
N-(2-methylpropyl)quinoline-8-sulfonamide
CID 19681190
1-naphthalen-1-ylsulfonyl-N-(1-phenylpropyl)indole-5-carboxamide
CID 71075876
N-[3-[1-(4-hydroxy-2,5-dioxo-7,8,9,10-tetrahydro-6H-cycloocta[b]pyran-3-yl)butyl]phenyl]-1,3-thiazole-4-sulfonamide
CID 70201127
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 54724854
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-5-pyridin-2-ylthiophene-2-sulfonamide
CID 54724870

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 139719312) is 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is CCC(c1ccc2ccn(S(=O)(=O)c3cccc4cccnc34)c2c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is UBSMCJTXLFVBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-2-23(28-30(34)24-11-5-3-4-6-12-26(24)38-31(28)35)22-15-14-20-16-18-33(25(20)19-22)39(36,37)27-13-7-9-21-10-8-17-32-29(21)27/h7-10,13-19,23,34H,2-6,11-12H2,1H3.
What are the key properties of 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 542.66 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[1-(1-quinolin-8-ylsulfonylindol-6-yl)propyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 139719312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).