1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide

C28H36N6O3 — CID 90370584

IUPAC1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C(N)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H36N6O3/c1-19(2)30-25(35)18-34-28(23-5-4-6-24(17-23)37-3)31-27(32-34)22-9-7-20(8-10-22)11-14-33-15-12-21(13-16-33)26(29)36/h4-10,17,19,21H,11-16,18H2,1-3H3,(H2,29,36)(H,30,35)
InChIKeyMBAOOQYLLWGOCC-UHFFFAOYSA-N
MW504.64 g/mol
LogP2.89
Rot. Bonds10

About 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide

1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 90370584) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID90370584
Molecular FormulaC28H36N6O3
Molecular Weight504.64 g/mol
Exact Mass504.28
IUPAC Name1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide
SMILESCOc1cccc(-c2nc(-c3ccc(CCN4CCC(C(N)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1
InChIInChI=1S/C28H36N6O3/c1-19(2)30-25(35)18-34-28(23-5-4-6-24(17-23)37-3)31-27(32-34)22-9-7-20(8-10-22)11-14-33-15-12-21(13-16-33)26(29)36/h4-10,17,19,21H,11-16,18H2,1-3H3,(H2,29,36)(H,30,35)
InChIKeyMBAOOQYLLWGOCC-UHFFFAOYSA-N
XLogP2.89
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.64
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide (CID 90370584) is 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide is COc1cccc(-c2nc(-c3ccc(CCN4CCC(C(N)=O)CC4)cc3)nn2CC(=O)NC(C)C)c1.
What is the InChIKey of 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is MBAOOQYLLWGOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-19(2)30-25(35)18-34-28(23-5-4-6-24(17-23)37-3)31-27(32-34)22-9-7-20(8-10-22)11-14-33-15-12-21(13-16-33)26(29)36/h4-10,17,19,21H,11-16,18H2,1-3H3,(H2,29,36)(H,30,35).
What are the key properties of 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide?
1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 2.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(3-methoxyphenyl)-1-[2-oxo-2-(propan-2-ylamino)ethyl]-1,2,4-triazol-3-yl]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 90370584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).