[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

C30H30N4O7 — CID 162759008

IUPAC[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccc(C2C(c3ccc(OC)cc3)C2c2nc([C@H](C)NC(=O)c3nccc(OC)c3OC(C)=O)no2)cc1
InChIInChI=1S/C30H30N4O7/c1-16(32-29(36)26-27(40-17(2)35)22(39-5)14-15-31-26)28-33-30(41-34-28)25-23(18-6-10-20(37-3)11-7-18)24(25)19-8-12-21(38-4)13-9-19/h6-16,23-25H,1-5H3,(H,32,36)/t16-,23?,24?,25?/m0/s1
InChIKeyAVBFHFRZOZBSHK-ZJERNQADSA-N
MW558.59 g/mol
LogP4.57
Rot. Bonds10

About [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate

[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (PubChem CID 162759008) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.

Molecular Properties

Compound Name[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
PubChem CID162759008
Molecular FormulaC30H30N4O7
Molecular Weight558.59 g/mol
Exact Mass558.21
IUPAC Name[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
SMILESCOc1ccc(C2C(c3ccc(OC)cc3)C2c2nc([C@H](C)NC(=O)c3nccc(OC)c3OC(C)=O)no2)cc1
InChIInChI=1S/C30H30N4O7/c1-16(32-29(36)26-27(40-17(2)35)22(39-5)14-15-31-26)28-33-30(41-34-28)25-23(18-6-10-20(37-3)11-7-18)24(25)19-8-12-21(38-4)13-9-19/h6-16,23-25H,1-5H3,(H,32,36)/t16-,23?,24?,25?/m0/s1
InChIKeyAVBFHFRZOZBSHK-ZJERNQADSA-N
XLogP4.57
TPSA134.90 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759319
[2-[[(1S)-1-[5-[2-(4-fluorophenyl)-3-(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759128
[2-[[(1S)-1-[5-[2-(4-chlorophenyl)-3-(4-fluorophenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759012
[4-methoxy-2-[[(1S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-3-pyridinyl] benzoate
CID 162759136
[2-[[(2S)-1-[1,1-bis(4-methoxyphenyl)prop-1-en-2-ylamino]-1-oxopropan-2-yl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162758980
[2-[[(1S)-1-(5-benzhydryl-1,2,4-oxadiazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] ethyl carbonate
CID 162759122
[2-[[(1S)-1-[5-(4-ethylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] propanoate
CID 162759035
[2-[[(1S)-1-(5-benzhydryl-1-methyl-1,2,4-triazol-3-yl)ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate
CID 162759236
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
[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-[3-[bis(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] 2-methylpropanoate
CID 162759137

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The IUPAC name of [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate (CID 162759008) is [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate.
What is the SMILES notation for [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The canonical SMILES for [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is COc1ccc(C2C(c3ccc(OC)cc3)C2c2nc([C@H](C)NC(=O)c3nccc(OC)c3OC(C)=O)no2)cc1.
What is the InChIKey of [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
The InChIKey is AVBFHFRZOZBSHK-ZJERNQADSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-16(32-29(36)26-27(40-17(2)35)22(39-5)14-15-31-26)28-33-30(41-34-28)25-23(18-6-10-20(37-3)11-7-18)24(25)19-8-12-21(38-4)13-9-19/h6-16,23-25H,1-5H3,(H,32,36)/t16-,23?,24?,25?/m0/s1.
What are the key properties of [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate?
[2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate has a molecular weight of 558.59 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-[5-[2,3-bis(4-methoxyphenyl)cyclopropyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]-4-methoxy-3-pyridinyl] acetate is sourced from PubChem (CID 162759008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).