3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

C31H31NO5S — CID 54711547

IUPAC3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1cccc(CS(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C31H31NO5S/c33-30-24-11-3-1-2-4-13-26(24)37-31(34)29(30)28(22-14-15-22)23-10-7-8-20(18-23)19-38(35,36)27-17-16-21-9-5-6-12-25(21)32-27/h5-10,12,16-18,22,28,33H,1-4,11,13-15,19H2
InChIKeyMFVISHUDZNKYFS-UHFFFAOYSA-N
MW529.66 g/mol
LogP6.07
Rot. Bonds6

About 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one

3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (PubChem CID 54711547) has the molecular formula C31H31NO5S and a molecular weight of 529.66 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
PubChem CID54711547
Molecular FormulaC31H31NO5S
Molecular Weight529.66 g/mol
Exact Mass529.19
IUPAC Name3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
SMILESO=c1oc2c(c(O)c1C(c1cccc(CS(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C31H31NO5S/c33-30-24-11-3-1-2-4-13-26(24)37-31(34)29(30)28(22-14-15-22)23-10-7-8-20(18-23)19-38(35,36)27-17-16-21-9-5-6-12-25(21)32-27/h5-10,12,16-18,22,28,33H,1-4,11,13-15,19H2
InChIKeyMFVISHUDZNKYFS-UHFFFAOYSA-N
XLogP6.07
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The IUPAC name of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one (CID 54711547) is 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is O=c1oc2c(c(O)c1C(c1cccc(CS(=O)(=O)c3ccc4ccccc4n3)c1)C1CC1)CCCCCC2.
What is the InChIKey of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
The InChIKey is MFVISHUDZNKYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO5S/c33-30-24-11-3-1-2-4-13-26(24)37-31(34)29(30)28(22-14-15-22)23-10-7-8-20(18-23)19-38(35,36)27-17-16-21-9-5-6-12-25(21)32-27/h5-10,12,16-18,22,28,33H,1-4,11,13-15,19H2.
What are the key properties of 3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one?
3-[cyclopropyl-[3-(quinolin-2-ylsulfonylmethyl)phenyl]methyl]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one has a molecular weight of 529.66 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 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]-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one is sourced from PubChem (CID 54711547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).