tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate

C38H46N6O5 — CID 137048839

IUPACtert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
SMILESCN(C)Cc1cccc(C=Cc2nn(C3CCCCO3)c3nc(-c4ccc(O)cc4)cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c23)c1
InChIInChI=1S/C38H46N6O5/c1-38(2,3)49-37(47)43-20-18-42(19-21-43)36(46)30-24-32(28-13-15-29(45)16-14-28)39-35-34(30)31(40-44(35)33-11-6-7-22-48-33)17-12-26-9-8-10-27(23-26)25-41(4)5/h8-10,12-17,23-24,33,45H,6-7,11,18-22,25H2,1-5H3
InChIKeyVZXHHUDRVCHWGK-UHFFFAOYSA-N
MW666.82 g/mol
LogP6.43
Rot. Bonds7

About tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 137048839) has the molecular formula C38H46N6O5 and a molecular weight of 666.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
PubChem CID137048839
Molecular FormulaC38H46N6O5
Molecular Weight666.82 g/mol
Exact Mass666.35
IUPAC Nametert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
SMILESCN(C)Cc1cccc(C=Cc2nn(C3CCCCO3)c3nc(-c4ccc(O)cc4)cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c23)c1
InChIInChI=1S/C38H46N6O5/c1-38(2,3)49-37(47)43-20-18-42(19-21-43)36(46)30-24-32(28-13-15-29(45)16-14-28)39-35-34(30)31(40-44(35)33-11-6-7-22-48-33)17-12-26-9-8-10-27(23-26)25-41(4)5/h8-10,12-17,23-24,33,45H,6-7,11,18-22,25H2,1-5H3
InChIKeyVZXHHUDRVCHWGK-UHFFFAOYSA-N
XLogP6.43
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.82
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-chloro-3-ethenyl-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 86678165
3-ethynyl-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 136645779
tert-butyl 4-[6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate
CID 46533052
tert-butyl 4-[(E)-2-(3-tert-butylphenyl)ethenyl]piperidine-1-carboxylate
CID 59686322
tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
CID 143307618
4-[5-[[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]methyl]pyrazin-2-yl]benzoic acid
CID 90751359
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[N'-[[3-[(dimethylamino)methyl]phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111064481
4-[6-(4-hydroxyphenyl)-3-(2-phenylethenyl)-2H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperazine-1-carboxylic acid
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tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
tert-butyl 4-[[2-(3-ethenylphenyl)acetyl]amino]piperidine-1-carboxylate
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CID 10341997

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate (CID 137048839) is tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate is CN(C)Cc1cccc(C=Cc2nn(C3CCCCO3)c3nc(-c4ccc(O)cc4)cc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c23)c1.
What is the InChIKey of tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is VZXHHUDRVCHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O5/c1-38(2,3)49-37(47)43-20-18-42(19-21-43)36(46)30-24-32(28-13-15-29(45)16-14-28)39-35-34(30)31(40-44(35)33-11-6-7-22-48-33)17-12-26-9-8-10-27(23-26)25-41(4)5/h8-10,12-17,23-24,33,45H,6-7,11,18-22,25H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 666.82 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-[3-[(dimethylamino)methyl]phenyl]ethenyl]-6-(4-hydroxyphenyl)-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 137048839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).