1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide

C25H28N6O5 — CID 167010839

IUPAC1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(N)=O)n2-c2ccc(CN3CCC(C(=O)N=O)CC3)cc2)c(O)cc1O
InChIInChI=1S/C25H28N6O5/c1-14(2)18-11-19(21(33)12-20(18)32)23-27-28-24(22(26)34)31(23)17-5-3-15(4-6-17)13-30-9-7-16(8-10-30)25(35)29-36/h3-6,11-12,14,16,32-33H,7-10,13H2,1-2H3,(H2,26,34)
InChIKeyARLZEDRVKCTRQJ-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.07
Rot. Bonds7

About 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide

1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide (PubChem CID 167010839) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide
PubChem CID167010839
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide
SMILESCC(C)c1cc(-c2nnc(C(N)=O)n2-c2ccc(CN3CCC(C(=O)N=O)CC3)cc2)c(O)cc1O
InChIInChI=1S/C25H28N6O5/c1-14(2)18-11-19(21(33)12-20(18)32)23-27-28-24(22(26)34)31(23)17-5-3-15(4-6-17)13-30-9-7-16(8-10-30)25(35)29-36/h3-6,11-12,14,16,32-33H,7-10,13H2,1-2H3,(H2,26,34)
InChIKeyARLZEDRVKCTRQJ-UHFFFAOYSA-N
XLogP3.07
TPSA164.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide with MolForge

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Related Compounds

[1-[1-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]methyl carbamate
CID 136987089
4-[4-[[4-(2-chloroethyl)piperazin-1-yl]methyl]phenyl]-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-1,2,4-triazole-3-carboxamide
CID 162740500
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-(piperazin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide;ethane
CID 142606046
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2,2,3,3,3-pentafluoropropyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 170547981
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[[4-[(3-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 162740651
1-[[4-[3-(ethylcarbamoyl)-5-[2-hydroxy-4-(3-methylbutoxy)-5-propan-2-ylphenyl]-1,2,4-triazol-4-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 137125571
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-[2-(4-ethylpiperazin-1-yl)ethyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 135924338
4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-formyl-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butanoic acid
CID 162740630
N-ethyl-5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,2,4-triazole-3-carboxamide
CID 135924280
[2-(methylamino)-2-oxoethyl] N-[[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(2,2,2-trifluoroethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperidin-1-yl]methyl]phenyl]methyl]carbamate
CID 177345847
5-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 135924268
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 177126538

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide?
The IUPAC name of 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide (CID 167010839) is 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide.
What is the SMILES notation for 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide?
The canonical SMILES for 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide is CC(C)c1cc(-c2nnc(C(N)=O)n2-c2ccc(CN3CCC(C(=O)N=O)CC3)cc2)c(O)cc1O.
What is the InChIKey of 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide?
The InChIKey is ARLZEDRVKCTRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-14(2)18-11-19(21(33)12-20(18)32)23-27-28-24(22(26)34)31(23)17-5-3-15(4-6-17)13-30-9-7-16(8-10-30)25(35)29-36/h3-6,11-12,14,16,32-33H,7-10,13H2,1-2H3,(H2,26,34).
What are the key properties of 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide?
1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-carbamoyl-5-(2,4-dihydroxy-5-propan-2-ylphenyl)-1,2,4-triazol-4-yl]phenyl]methyl]-N-oxopiperidine-4-carboxamide is sourced from PubChem (CID 167010839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).