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

C28H28N4O2 — CID 25260881

IUPAC5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@@]3(c4ccc(OCc5ccccc5N)cc4)CC4CC[C@@H]3C4)cc2)o1
InChIInChI=1S/C28H28N4O2/c29-25-4-2-1-3-20(25)17-33-24-13-11-22(12-14-24)28(16-18-5-8-23(28)15-18)21-9-6-19(7-10-21)26-31-32-27(30)34-26/h1-4,6-7,9-14,18,23H,5,8,15-17,29H2,(H2,30,32)/t18?,23-,28-/m1/s1
InChIKeyCMICQBSEGVTBTP-MUPDOLTESA-N
MW452.56 g/mol
LogP5.59
Rot. Bonds6

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

5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 25260881) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID25260881
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
SMILESNc1nnc(-c2ccc([C@@]3(c4ccc(OCc5ccccc5N)cc4)CC4CC[C@@H]3C4)cc2)o1
InChIInChI=1S/C28H28N4O2/c29-25-4-2-1-3-20(25)17-33-24-13-11-22(12-14-24)28(16-18-5-8-23(28)15-18)21-9-6-19(7-10-21)26-31-32-27(30)34-26/h1-4,6-7,9-14,18,23H,5,8,15-17,29H2,(H2,30,32)/t18?,23-,28-/m1/s1
InChIKeyCMICQBSEGVTBTP-MUPDOLTESA-N
XLogP5.59
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]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-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine (CID 25260881) is 5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]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-aminophenyl)methoxy]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-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is Nc1nnc(-c2ccc([C@@]3(c4ccc(OCc5ccccc5N)cc4)CC4CC[C@@H]3C4)cc2)o1.
What is the InChIKey of 5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is CMICQBSEGVTBTP-MUPDOLTESA-N. The full InChI is InChI=1S/C28H28N4O2/c29-25-4-2-1-3-20(25)17-33-24-13-11-22(12-14-24)28(16-18-5-8-23(28)15-18)21-9-6-19(7-10-21)26-31-32-27(30)34-26/h1-4,6-7,9-14,18,23H,5,8,15-17,29H2,(H2,30,32)/t18?,23-,28-/m1/s1.
What are the key properties of 5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 452.56 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2R)-2-[4-[(2-aminophenyl)methoxy]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 25260881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).