[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

C42H44N6O10 — CID 136501723

IUPAC[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
InChIInChI=1S/C42H44N6O10/c1-24(2)29-20-30(33(50)21-32(29)49)40-44-45-41(51)48(40)28-10-7-25(8-11-28)23-46-13-15-47(16-14-46)42(52)57-35-17-26(9-12-34(35)53-3)31-22-43-58-38(31)27-18-36(54-4)39(56-6)37(19-27)55-5/h7-12,17-22,24,49-50H,13-16,23H2,1-6H3,(H,45,51)
InChIKeyKTLQGEWKYHCKFP-UHFFFAOYSA-N
MW792.85 g/mol
LogP6.44
Rot. Bonds12

About [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate

[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 136501723) has the molecular formula C42H44N6O10 and a molecular weight of 792.85 g/mol. Its IUPAC name is [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID136501723
Molecular FormulaC42H44N6O10
Molecular Weight792.85 g/mol
Exact Mass792.31
IUPAC Name[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1
InChIInChI=1S/C42H44N6O10/c1-24(2)29-20-30(33(50)21-32(29)49)40-44-45-41(51)48(40)28-10-7-25(8-11-28)23-46-13-15-47(16-14-46)42(52)57-35-17-26(9-12-34(35)53-3)31-22-43-58-38(31)27-18-36(54-4)39(56-6)37(19-27)55-5/h7-12,17-22,24,49-50H,13-16,23H2,1-6H3,(H,45,51)
InChIKeyKTLQGEWKYHCKFP-UHFFFAOYSA-N
XLogP6.44
TPSA186.87 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

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
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134
[4-[4-[[4-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-3-(ethylcarbamoyl)-1,2-oxazol-4-yl]phenyl]methyl]piperazine-1-carbonyl]-2,6-dimethylphenyl] N-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl]carbamate
CID 136948573
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-sulfanylbenzoyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 137128502
(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide
CID 164779596
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;methane
CID 165073816
N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide;N-[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]-4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxamide
CID 162246929
(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 142379746
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-[3-(5-fluoro-2,6-dihydro-1,3-oxazin-3-yl)propanoyl]piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 136965085
4-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]butyl-(2,2-dimethylpropyl)carbamic acid
CID 136501692
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010823
4-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-1-methylindol-2-yl]methyl]piperazine-1-carboxylic acid
CID 136501845

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate (CID 136501723) is [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is COc1ccc(-c2cnoc2-c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)N1CCN(Cc2ccc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)cc2)CC1.
What is the InChIKey of [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is KTLQGEWKYHCKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N6O10/c1-24(2)29-20-30(33(50)21-32(29)49)40-44-45-41(51)48(40)28-10-7-25(8-11-28)23-46-13-15-47(16-14-46)42(52)57-35-17-26(9-12-34(35)53-3)31-22-43-58-38(31)27-18-36(54-4)39(56-6)37(19-27)55-5/h7-12,17-22,24,49-50H,13-16,23H2,1-6H3,(H,45,51).
What are the key properties of [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate?
[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 792.85 g/mol, XLogP of 6.44, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]phenyl] 4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 136501723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).