phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H24N2O2 — CID 130377843

IUPACphenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Oc1ccccc1)N1C[C@@H]2CC1CN2Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H24N2O2/c28-25(29-24-12-5-2-6-13-24)27-18-22-15-23(27)17-26(22)16-19-8-7-11-21(14-19)20-9-3-1-4-10-20/h1-14,22-23H,15-18H2/t22-,23?/m0/s1
InChIKeyWGADDDWBRLIWLH-NQCNTLBGSA-N
MW384.48 g/mol
LogP4.81
Rot. Bonds4

About phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 130377843) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namephenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID130377843
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Namephenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(Oc1ccccc1)N1C[C@@H]2CC1CN2Cc1cccc(-c2ccccc2)c1
InChIInChI=1S/C25H24N2O2/c28-25(29-24-12-5-2-6-13-24)27-18-22-15-23(27)17-26(22)16-19-8-7-11-21(14-19)20-9-3-1-4-10-20/h1-14,22-23H,15-18H2/t22-,23?/m0/s1
InChIKeyWGADDDWBRLIWLH-NQCNTLBGSA-N
XLogP4.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 67206272
(1R,4S)-5-[[3-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575136
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
phenyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]piperidine-1-carboxylate
CID 137461708
(1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 143800746
(1S,4S)-2-benzyl-5-(dimethylphosphorylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 166403005
phenyl (2S,4R)-2-(phenylmethoxymethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 87831355
benzyl 5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 19773719
(1S,4S)-5-[(4-formylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 175163683
tert-butyl (1S,4S)-5-[[4-(1,3-benzothiazol-2-yloxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67206277
(1R,4S)-5-[2-[3-(1,3-benzothiazol-2-yloxy)phenyl]ethyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 54575189
[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-(3,4-dihydro-2H-1,4-benzoxazin-5-yl)methanone
CID 166391152

Frequently Asked Questions

What is the IUPAC name of phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 130377843) is phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is O=C(Oc1ccccc1)N1C[C@@H]2CC1CN2Cc1cccc(-c2ccccc2)c1.
What is the InChIKey of phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is WGADDDWBRLIWLH-NQCNTLBGSA-N. The full InChI is InChI=1S/C25H24N2O2/c28-25(29-24-12-5-2-6-13-24)27-18-22-15-23(27)17-26(22)16-19-8-7-11-21(14-19)20-9-3-1-4-10-20/h1-14,22-23H,15-18H2/t22-,23?/m0/s1.
What are the key properties of phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (4S)-5-[(3-phenylphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 130377843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).