5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine

C28H28N4O — CID 58095612

IUPAC5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@]3(c4ccc(CCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)o1
InChIInChI=1S/C28H28N4O/c29-27-32-31-26(33-27)21-8-13-23(14-9-21)28(18-20-6-12-24(28)17-20)22-10-4-19(5-11-22)7-15-25-3-1-2-16-30-25/h1-5,8-11,13-14,16,20,24H,6-7,12,15,17-18H2,(H2,29,32)/t20?,24-,28-/m1/s1
InChIKeyFUOUQPVMOQCOMG-LSFQGWGSSA-N
MW436.56 g/mol
LogP5.61
Rot. Bonds6

About 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine

5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 58095612) has the molecular formula C28H28N4O and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID58095612
Molecular FormulaC28H28N4O
Molecular Weight436.56 g/mol
Exact Mass436.23
IUPAC Name5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@]3(c4ccc(CCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)o1
InChIInChI=1S/C28H28N4O/c29-27-32-31-26(33-27)21-8-13-23(14-9-21)28(18-20-6-12-24(28)17-20)22-10-4-19(5-11-22)7-15-25-3-1-2-16-30-25/h1-5,8-11,13-14,16,20,24H,6-7,12,15,17-18H2,(H2,29,32)/t20?,24-,28-/m1/s1
InChIKeyFUOUQPVMOQCOMG-LSFQGWGSSA-N
XLogP5.61
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (CID 58095612) is 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc([C@]3(c4ccc(CCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)o1.
What is the InChIKey of 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is FUOUQPVMOQCOMG-LSFQGWGSSA-N. The full InChI is InChI=1S/C28H28N4O/c29-27-32-31-26(33-27)21-8-13-23(14-9-21)28(18-20-6-12-24(28)17-20)22-10-4-19(5-11-22)7-15-25-3-1-2-16-30-25/h1-5,8-11,13-14,16,20,24H,6-7,12,15,17-18H2,(H2,29,32)/t20?,24-,28-/m1/s1.
What are the key properties of 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 436.56 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2R)-2-[4-(2-pyridin-2-ylethyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 58095612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).