tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C42H56N8O6 — CID 135992091

IUPACtert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)NC4CC5CCC(C4)N5C(=O)OC(C)(C)C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H56N8O6/c1-9-48(39(52)55-41(3,4)5)24-27-21-43-22-32(25(27)2)26-13-16-34-31(18-26)36(47-50(34)35-12-10-11-17-54-35)37-44-23-33(46-37)38(51)45-28-19-29-14-15-30(20-28)49(29)40(53)56-42(6,7)8/h13,16,18,21-23,28-30,35H,9-12,14-15,17,19-20,24H2,1-8H3,(H,44,46)(H,45,51)
InChIKeyLGVRLLVDDXAHHD-UHFFFAOYSA-N
MW768.96 g/mol
LogP7.91
Rot. Bonds8

About tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 135992091) has the molecular formula C42H56N8O6 and a molecular weight of 768.96 g/mol. Its IUPAC name is tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID135992091
Molecular FormulaC42H56N8O6
Molecular Weight768.96 g/mol
Exact Mass768.43
IUPAC Nametert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)NC4CC5CCC(C4)N5C(=O)OC(C)(C)C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C
InChIInChI=1S/C42H56N8O6/c1-9-48(39(52)55-41(3,4)5)24-27-21-43-22-32(25(27)2)26-13-16-34-31(18-26)36(47-50(34)35-12-10-11-17-54-35)37-44-23-33(46-37)38(51)45-28-19-29-14-15-30(20-28)49(29)40(53)56-42(6,7)8/h13,16,18,21-23,28-30,35H,9-12,14-15,17,19-20,24H2,1-8H3,(H,44,46)(H,45,51)
InChIKeyLGVRLLVDDXAHHD-UHFFFAOYSA-N
XLogP7.91
TPSA156.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.96
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

US11247989, Example 153
CID 132187015
US10071079, Example 722
CID 132272562
US10071079, Example 731
CID 132272571
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
6-(pyrazol-1-yl)-3-(4-(4-fluorophenyl)-1H-imidazol-2-yl)-2-(tert-butyloxycarbonyl)-1-(tetrahydro-2H-pyran-4-yl)-2,3,4,9-tetrahydro-1H-beta-carboline
CID 68476846
Tert-butyl 4-[4-[[3-ethyl-4-(imidazo[1,2-a]pyridine-3-carbonylamino)indazol-1-yl]methyl]pyrazol-1-yl]-3-fluoropiperidine-1-carboxylate
CID 70814962
(3R,4R)-tert-butyl 4-(4-((3-ethyl-4-(imidazo[1,2-a]pyridine-3-carboxamido)-1H-indazol-1-yl)methyl)-1H-pyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
CID 70814963
1-[2-[4-fluoro-2-[(3-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118336712
tert-butyl N-[6-[1-(oxan-2-yl)-5-[3-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]indazol-3-yl]pyrazin-2-yl]-N-piperidin-4-ylcarbamate
CID 123811301
tert-butyl 4-[5-(5-fluoro-3-pyridinyl)-7-[2-(1H-indol-3-yl)ethylamino]pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazine-1-carboxylate
CID 135376549
tert-butyl N-ethyl-N-[[5-[3-[5-(3-fluorophenyl)-1H-imidazol-2-yl]-1-(oxan-2-yl)indazol-5-yl]-4-methyl-3-pyridinyl]methyl]carbamate
CID 135992105
[2-[5-[5-(ethylaminomethyl)-4-methyl-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazol-5-yl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 135992108

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 135992091) is tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCN(Cc1cncc(-c2ccc3c(c2)c(-c2ncc(C(=O)NC4CC5CCC(C4)N5C(=O)OC(C)(C)C)[nH]2)nn3C2CCCCO2)c1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LGVRLLVDDXAHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N8O6/c1-9-48(39(52)55-41(3,4)5)24-27-21-43-22-32(25(27)2)26-13-16-34-31(18-26)36(47-50(34)35-12-10-11-17-54-35)37-44-23-33(46-37)38(51)45-28-19-29-14-15-30(20-28)49(29)40(53)56-42(6,7)8/h13,16,18,21-23,28-30,35H,9-12,14-15,17,19-20,24H2,1-8H3,(H,44,46)(H,45,51).
What are the key properties of tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 768.96 g/mol, XLogP of 7.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[5-[5-[[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-methyl-3-pyridinyl]-1-(oxan-2-yl)indazol-3-yl]-1H-imidazole-5-carbonyl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 135992091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).