[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone

C31H40N2O5 — CID 92772935

IUPAC[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone
SMILESCOc1cc(-c2onc(C)c2C(=O)N2CCC[C@@H](CCc3ccc(C(C)(C)C)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C31H40N2O5/c1-20-27(28(38-32-20)23-17-25(35-5)29(37-7)26(18-23)36-6)30(34)33-16-8-9-22(19-33)11-10-21-12-14-24(15-13-21)31(2,3)4/h12-15,17-18,22H,8-11,16,19H2,1-7H3/t22-/m0/s1
InChIKeyWOCDFGDYZGUMHH-QFIPXVFZSA-N
MW520.67 g/mol
LogP6.46
Rot. Bonds8

About [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone

[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone (PubChem CID 92772935) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone
PubChem CID92772935
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone
SMILESCOc1cc(-c2onc(C)c2C(=O)N2CCC[C@@H](CCc3ccc(C(C)(C)C)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C31H40N2O5/c1-20-27(28(38-32-20)23-17-25(35-5)29(37-7)26(18-23)36-6)30(34)33-16-8-9-22(19-33)11-10-21-12-14-24(15-13-21)31(2,3)4/h12-15,17-18,22H,8-11,16,19H2,1-7H3/t22-/m0/s1
InChIKeyWOCDFGDYZGUMHH-QFIPXVFZSA-N
XLogP6.46
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone?
The IUPAC name of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone (CID 92772935) is [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone is COc1cc(-c2onc(C)c2C(=O)N2CCC[C@@H](CCc3ccc(C(C)(C)C)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone?
The InChIKey is WOCDFGDYZGUMHH-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-20-27(28(38-32-20)23-17-25(35-5)29(37-7)26(18-23)36-6)30(34)33-16-8-9-22(19-33)11-10-21-12-14-24(15-13-21)31(2,3)4/h12-15,17-18,22H,8-11,16,19H2,1-7H3/t22-/m0/s1.
What are the key properties of [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone?
[(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 520.67 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[2-(4-tert-butylphenyl)ethyl]piperidin-1-yl]-[3-methyl-5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 92772935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).