[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

C27H26N4O6 — CID 162759122

IUPAC[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1noc(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H26N4O6/c1-4-35-27(33)36-23-20(34-3)15-16-28-22(23)25(32)29-17(2)24-30-26(37-31-24)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,21H,4H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyXNIMJFTUVDILNQ-KRWDZBQOSA-N
MW502.53 g/mol
LogP4.68
Rot. Bonds9

About [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate

[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (PubChem CID 162759122) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.

Molecular Properties

Compound Name[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
PubChem CID162759122
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
SMILESCCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1noc(C(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C27H26N4O6/c1-4-35-27(33)36-23-20(34-3)15-16-28-22(23)25(32)29-17(2)24-30-26(37-31-24)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,21H,4H2,1-3H3,(H,29,32)/t17-/m0/s1
InChIKeyXNIMJFTUVDILNQ-KRWDZBQOSA-N
XLogP4.68
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl [4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] carbonate
CID 162759187
N-[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 162759133
ethyl [2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] carbonate
CID 172805572
[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759344
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropyl carbonate
CID 162759307
[4-methoxy-2-[[(1S)-1-[5-(3-phenylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 162759294
[2-[[(1S)-1-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759137
[4-methoxy-2-[[(1S)-1-[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-3-pyridinyl] 2-methylpropyl carbonate
CID 172709477
[2-[[(1S)-1-[5-[bis(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162758981
[4-methoxy-2-[[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-3-pyridinyl] benzoate
CID 162759136
[2-[[(1S)-1-[5-(3,5-dimethylphenyl)-1-methyl-1,2,4-triazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759237
[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
The IUPAC name of [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate (CID 162759122) is [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate.
What is the SMILES notation for [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
The canonical SMILES for [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is CCOC(=O)Oc1c(OC)ccnc1C(=O)N[C@@H](C)c1noc(C(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
The InChIKey is XNIMJFTUVDILNQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-4-35-27(33)36-23-20(34-3)15-16-28-22(23)25(32)29-17(2)24-30-26(37-31-24)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-17,21H,4H2,1-3H3,(H,29,32)/t17-/m0/s1.
What are the key properties of [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate?
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate has a molecular weight of 502.53 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate is sourced from PubChem (CID 162759122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).