tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate

C36H42N8O4 — CID 135992072

IUPACtert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)NCc4ccccn4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H42N8O4/c1-6-43(35(46)48-36(3,4)5)22-25-18-37-20-28(23(25)2)24-13-14-30-27(17-24)32(42-44(30)31-12-8-10-16-47-31)33-39-21-29(41-33)34(45)40-19-26-11-7-9-15-38-26/h7,9,11,13-15,17-18,20-21,31H,6,8,10,12,16,19,22H2,1-5H3,(H,39,41)(H,40,45)
InChIKeyKBEYXXCULLEQTO-UHFFFAOYSA-N
MW650.78 g/mol
LogP6.58
Rot. Bonds9

About tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate

tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate (PubChem CID 135992072) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
PubChem CID135992072
Molecular FormulaC36H42N8O4
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Nametert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)NCc4ccccn4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H42N8O4/c1-6-43(35(46)48-36(3,4)5)22-25-18-37-20-28(23(25)2)24-13-14-30-27(17-24)32(42-44(30)31-12-8-10-16-47-31)33-39-21-29(41-33)34(45)40-19-26-11-7-9-15-38-26/h7,9,11,13-15,17-18,20-21,31H,6,8,10,12,16,19,22H2,1-5H3,(H,39,41)(H,40,45)
InChIKeyKBEYXXCULLEQTO-UHFFFAOYSA-N
XLogP6.58
TPSA140.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[1-Ethyl-3-(4-{[(phenylamino)carbonyl]amino}phenyl)-1Hpyrazol-4-yl]-N-[2-(4-morpholinyl)ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 46236622
N-[3-(dimethylamino)propyl]-6-(1H-indazol-4-yl)-8-morpholin-4-ylimidazo[1,2-a]pyrazine-2-carboxamide
CID 46946248
6-(1H-indazol-4-yl)-N-(2-methoxyethyl)-8-morpholin-4-ylimidazo[1,2-a]pyrazine-2-carboxamide
CID 57391334
6-(1H-indazol-4-yl)-8-morpholin-4-yl-N-(2-morpholin-4-ylethyl)imidazo[1,2-a]pyrazine-2-carboxamide
CID 57398383
N-[2-(dimethylamino)ethyl]-6-(1H-indazol-4-yl)-8-morpholin-4-ylimidazo[1,2-a]pyrazine-2-carboxamide
CID 57400040
N-ethyl-6-(1H-indazol-4-yl)-8-morpholin-4-ylimidazo[1,2-a]pyrazine-2-carboxamide
CID 57403556
N-(3-ethyl-1-((6-methylpyridin-2-yl)methyl)-1H-indazol-4-yl)-7-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 67260131
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
N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-(3-oxopiperazin-1-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 67261332
N-[3-ethyl-1-[(6-methyl-2-pyridinyl)methyl]indazol-4-yl]-7-morpholin-4-ylimidazo[1,2-a]pyridine-3-carboxamide
CID 70815025
2,2-dimethyl-N-[5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]propanamide
CID 136643029
N-[5-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]butanamide
CID 136643064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate (CID 135992072) is tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)NCc4ccccn4)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
The InChIKey is KBEYXXCULLEQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-6-43(35(46)48-36(3,4)5)22-25-18-37-20-28(23(25)2)24-13-14-30-27(17-24)32(42-44(30)31-12-8-10-16-47-31)33-39-21-29(41-33)34(45)40-19-26-11-7-9-15-38-26/h7,9,11,13-15,17-18,20-21,31H,6,8,10,12,16,19,22H2,1-5H3,(H,39,41)(H,40,45).
What are the key properties of tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate has a molecular weight of 650.78 g/mol, XLogP of 6.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[4-methyl-5-[1-(oxan-2-yl)-3-[5-(pyridin-2-ylmethylcarbamoyl)-1H-imidazol-2-yl]indazol-5-yl]-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 135992072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).