tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

C41H50N8O4 — CID 135992094

IUPACtert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(Cc5ccccc5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H50N8O4/c1-6-47(40(51)53-41(3,4)5)27-31-23-42-24-33(28(31)2)30-15-16-35-32(22-30)37(45-49(35)36-14-10-11-21-52-36)38-43-25-34(44-38)39(50)48-19-17-46(18-20-48)26-29-12-8-7-9-13-29/h7-9,12-13,15-16,22-25,36H,6,10-11,14,17-21,26-27H2,1-5H3,(H,43,44)
InChIKeyCQETZNZJOYFMJG-UHFFFAOYSA-N
MW718.90 g/mol
LogP7.21
Rot. Bonds9

About tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate

tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (PubChem CID 135992094) has the molecular formula C41H50N8O4 and a molecular weight of 718.90 g/mol. Its IUPAC name is tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
PubChem CID135992094
Molecular FormulaC41H50N8O4
Molecular Weight718.90 g/mol
Exact Mass718.40
IUPAC Nametert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(Cc5ccccc5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C41H50N8O4/c1-6-47(40(51)53-41(3,4)5)27-31-23-42-24-33(28(31)2)30-15-16-35-32(22-30)37(45-49(35)36-14-10-11-21-52-36)38-43-25-34(44-38)39(50)48-19-17-46(18-20-48)26-29-12-8-7-9-13-29/h7-9,12-13,15-16,22-25,36H,6,10-11,14,17-21,26-27H2,1-5H3,(H,43,44)
InChIKeyCQETZNZJOYFMJG-UHFFFAOYSA-N
XLogP7.21
TPSA121.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate with MolForge

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Related Compounds

N-(3-ethyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-7-(3-(4-methylpiperazin-1-yl)propyl) imidazo[1,2-a]pyridine-3-carboxamide
CID 67260151
US10071079, Example 690
CID 132272534
US10071079, Example 750
CID 132272578
US10071079, Example 791
CID 132272629
tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(3-methylimidazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
CID 67535587
tert-butyl N-[4-[3-[7-(3-fluoro-3-methoxypropyl)-3-methyl-1H-indol-2-yl]piperidin-1-yl]-1-[4-[(1-methylimidazole-4-carbonyl)amino]phenyl]-4-oxobutan-2-yl]carbamate
CID 67536782
Tert-butyl 3-[[6-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 67959700
(3R)-tert-butyl 3-(6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-ylamino)pyrrolidine-1-carboxylate
CID 67959703
tert-butyl 1-(6-(1-(tetrahydro-2H-pyran-2-yl)-5-(3-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-4-ylcarbamate
CID 67959786
tert-butyl 1-(6-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrazin-2-yl)piperidin-3-ylcarbamate
CID 67959937
Tert-butyl 3-[[4-[5-(2,6-difluorophenyl)-1-(oxan-2-yl)indazol-3-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 67960032
(3R)-tert-butyl 3-(4-(5-(2,6-difluorophenyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazol-3-yl)pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 67960035

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate (CID 135992094) is tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)N4CCN(Cc5ccccc5)CC4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
The InChIKey is CQETZNZJOYFMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O4/c1-6-47(40(51)53-41(3,4)5)27-31-23-42-24-33(28(31)2)30-15-16-35-32(22-30)37(45-49(35)36-14-10-11-21-52-36)38-43-25-34(44-38)39(50)48-19-17-46(18-20-48)26-29-12-8-7-9-13-29/h7-9,12-13,15-16,22-25,36H,6,10-11,14,17-21,26-27H2,1-5H3,(H,43,44).
What are the key properties of tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate has a molecular weight of 718.90 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[3-[5-(4-benzylpiperazine-1-carbonyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 135992094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).