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

C31H27N3O2 — CID 70696362

IUPAC3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESc1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon3)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)30-32-20-36-34-30)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
InChIKeyPJLQSDKFTJHGOV-DDIQADRFSA-N
MW473.58 g/mol
LogP6.97
Rot. Bonds6

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

3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole (PubChem CID 70696362) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole
PubChem CID70696362
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC Name3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole
SMILESc1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon3)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)30-32-20-36-34-30)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
InChIKeyPJLQSDKFTJHGOV-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

2-[[4-methyl-3-(2-phenyl-2-bicyclo[2.2.1]heptanyl)phenoxy]methyl]quinoline
CID 70950439
CID 89063446
CID 89063446
[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 70696347
methyl 2-[(1S,2S,4S)-2-(2-fluorophenyl)-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)benzoate
CID 70696344
ethane;methane;2-(3-methyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)phenol
CID 143292387
2-(3,3-dimethyl-1-phenylcyclobutyl)-4-(quinolin-2-ylmethoxy)benzohydrazide
CID 68896899
2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
CID 58095703
4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexan-1-ol
CID 10698227
[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]methanol
CID 58095659
methyl 4-[2-[2-fluoro-4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoate
CID 58095589
2-[[3-(1,3-dioxolan-2-yl)phenoxy]methyl]quinoline
CID 19864853
3-propan-2-yl-6-(quinolin-2-ylmethoxy)-3,4-dihydro-2H-chromen-4-ol
CID 14422709

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole (CID 70696362) is 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole is c1ccc([C@@]2(c3cc(OCc4ccc5ccccc5n4)ccc3-c3ncon3)C[C@H]3CC[C@H]2C3)cc1.
What is the InChIKey of 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is PJLQSDKFTJHGOV-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)30-32-20-36-34-30)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 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole?
3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-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 3-[2-[(1S,2R,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl]-4-(quinolin-2-ylmethoxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 70696362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).