5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one

C31H27N3O3 — CID 70685903

IUPAC5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIInChI=1S/C31H27N3O3/c35-30-34-33-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,34,35)/t20-,23-,31-/m0/s1
InChIKeyZIHNYOCWCTUVGW-ULCKYHQRSA-N
MW489.58 g/mol
LogP6.26
Rot. Bonds6

About 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 70685903) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID70685903
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1
InChIInChI=1S/C31H27N3O3/c35-30-34-33-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,34,35)/t20-,23-,31-/m0/s1
InChIKeyZIHNYOCWCTUVGW-ULCKYHQRSA-N
XLogP6.26
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 70685903) is 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc(OCc3ccc4ccccc4n3)cc2[C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)o1.
What is the InChIKey of 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZIHNYOCWCTUVGW-ULCKYHQRSA-N. The full InChI is InChI=1S/C31H27N3O3/c35-30-34-33-29(37-30)26-15-14-25(36-19-24-13-11-21-6-4-5-9-28(21)32-24)17-27(26)31(22-7-2-1-3-8-22)18-20-10-12-23(31)16-20/h1-9,11,13-15,17,20,23H,10,12,16,18-19H2,(H,34,35)/t20-,23-,31-/m0/s1.
What are the key properties of 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 489.58 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 70685903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).