benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate

C28H25N3O3 — CID 121449255

IUPACbenzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate
SMILESNc1cnc(-c2ccc(C3(NC(=O)OCc4ccccc4)COC3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C28H25N3O3/c29-24-15-25(21-9-5-2-6-10-21)26(30-16-24)22-11-13-23(14-12-22)28(18-33-19-28)31-27(32)34-17-20-7-3-1-4-8-20/h1-16H,17-19,29H2,(H,31,32)
InChIKeyOIBIEHQEMVUARY-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.15
Rot. Bonds6

About benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate

benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate (PubChem CID 121449255) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate
PubChem CID121449255
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Namebenzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate
SMILESNc1cnc(-c2ccc(C3(NC(=O)OCc4ccccc4)COC3)cc2)c(-c2ccccc2)c1
InChIInChI=1S/C28H25N3O3/c29-24-15-25(21-9-5-2-6-10-21)26(30-16-24)22-11-13-23(14-12-22)28(18-33-19-28)31-27(32)34-17-20-7-3-1-4-8-20/h1-16H,17-19,29H2,(H,31,32)
InChIKeyOIBIEHQEMVUARY-UHFFFAOYSA-N
XLogP5.15
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]-3,3-difluorocyclobutyl]carbamic acid
CID 121438904
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
tert-butyl N-[[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]methyl]carbamate
CID 121449320
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate
CID 156502523
tert-butyl N-[2-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]propan-2-yl]carbamate
CID 121449253
benzyl N-[8-(4-fluorophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 59226068
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
N-[6-[4-(3-aminooxetan-3-yl)phenyl]-5-phenyl-3-pyridinyl]-2-[4-(2-oxopropyl)cyclohexyl]acetamide
CID 149084920
[1-[4-(6-amino-4-phenylpyridazin-3-yl)phenyl]cyclopropyl]carbamic acid
CID 121438808
benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate
CID 131733118
benzyl N-[2-amino-3-(4-aminophenyl)phenyl]carbamate
CID 68788358

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate?
The IUPAC name of benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate (CID 121449255) is benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate?
The canonical SMILES for benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate is Nc1cnc(-c2ccc(C3(NC(=O)OCc4ccccc4)COC3)cc2)c(-c2ccccc2)c1.
What is the InChIKey of benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate?
The InChIKey is OIBIEHQEMVUARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c29-24-15-25(21-9-5-2-6-10-21)26(30-16-24)22-11-13-23(14-12-22)28(18-33-19-28)31-27(32)34-17-20-7-3-1-4-8-20/h1-16H,17-19,29H2,(H,31,32).
What are the key properties of benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate?
benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[4-(5-amino-3-phenyl-2-pyridinyl)phenyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 121449255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).