2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole

C31H27N3O2 — CID 70683757

IUPAC2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole
SMILESc1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco3)C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C31H27N3O2/c1-2-7-23(8-3-1)31(18-21-10-12-24(31)16-21)28-17-26(14-15-27(28)30-34-32-20-36-30)35-19-25-13-11-22-6-4-5-9-29(22)33-25/h1-9,11,13-15,17,20-21,24H,10,12,16,18-19H2/t21-,24-,31-/m0/s1
InChIKeyPSHNNVWVRFDRCY-DDIQADRFSA-N
MW473.58 g/mol
LogP6.97
Rot. Bonds6

About 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole

2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole (PubChem CID 70683757) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole
PubChem CID70683757
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC Name2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole
SMILESc1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco3)C[C@H]3CC[C@H]2C3)cc1
InChIInChI=1S/C31H27N3O2/c1-2-7-23(8-3-1)31(18-21-10-12-24(31)16-21)28-17-26(14-15-27(28)30-34-32-20-36-30)35-19-25-13-11-22-6-4-5-9-29(22)33-25/h1-9,11,13-15,17,20-21,24H,10,12,16,18-19H2/t21-,24-,31-/m0/s1
InChIKeyPSHNNVWVRFDRCY-DDIQADRFSA-N
XLogP6.97
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2-(2-phenylbicyclo[2.2.1]heptan-2-yl)-4-(quinolin-2-ylmethoxy)benzoate
CID 44447719
2-(2-Phenylbicyclo[2.2.1]heptan-2-yl)-4-(quinolin-2-ylmethoxy)benzoic acid
CID 44447720
methyl 2-[(1S,2R,4S)-2-(3-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70681615
2-methyl-5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole
CID 70681633
methyl 2-[(1S,2R,4S)-2-(4-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70683734
methyl 2-[(1S,2R,4S)-2-(3-methoxyphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70683735
methyl 2-[(1S,2R,4S)-2-(3-methylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70685883
5-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazol-2-amine
CID 70685902
methyl 2-[(1S,2R,4S)-2-(3,5-difluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70688009
methyl 2-[(1S,2R,4S)-2-(3,5-dimethylphenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70688010
methyl 4-(quinolin-2-ylmethoxy)-2-[(1S,2R,4S)-2-[3-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
CID 70690035
Methyl 2-(7-phenyl-7-bicyclo[2.2.1]heptanyl)-4-(quinolin-2-ylmethoxy)benzoate
CID 70692191

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole (CID 70683757) is 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole is c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3nnco3)C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole?
The InChIKey is PSHNNVWVRFDRCY-DDIQADRFSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-2-7-23(8-3-1)31(18-21-10-12-24(31)16-21)28-17-26(14-15-27(28)30-34-32-20-36-30)35-19-25-13-11-22-6-4-5-9-29(22)33-25/h1-9,11,13-15,17,20-21,24H,10,12,16,18-19H2/t21-,24-,31-/m0/s1.
What are the key properties of 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole?
2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole has a molecular weight of 473.58 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 70683757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).