tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate

C22H34N4O5 — CID 137198208

IUPACtert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C(=O)OC(C)(C)C)c2cccc(O)c12
InChIInChI=1S/C22H34N4O5/c1-21(2,3)30-19(28)25(8)13-12-24(7)14-15-18-16(10-9-11-17(18)27)26(23-15)20(29)31-22(4,5)6/h9-11,27H,12-14H2,1-8H3
InChIKeySBRGRFGJVBMJMF-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.82
Rot. Bonds5

About tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate

tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate (PubChem CID 137198208) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
PubChem CID137198208
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nametert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C(=O)OC(C)(C)C)c2cccc(O)c12
InChIInChI=1S/C22H34N4O5/c1-21(2,3)30-19(28)25(8)13-12-24(7)14-15-18-16(10-9-11-17(18)27)26(23-15)20(29)31-22(4,5)6/h9-11,27H,12-14H2,1-8H3
InChIKeySBRGRFGJVBMJMF-UHFFFAOYSA-N
XLogP3.82
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-amino-3-(3-hydroxypropyl)indazole-1-carboxylate
CID 143638302
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
tert-butyl 3-(2-bromoethyl)indazole-1-carboxylate
CID 174529401
tert-butyl 4-amino-3-iodoindazole-1-carboxylate
CID 121229033
tert-butyl 3-(bromomethyl)-4-[tert-butyl(diphenyl)silyl]oxyindazole-1-carboxylate
CID 139994627
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
tert-butyl 3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-4-methoxyindazole-1-carboxylate
CID 58054402
tert-butyl N-[2-[benzyl(2-hydroxyethyl)amino]ethyl]-N-methylcarbamate
CID 156839816
tert-butyl 3-(bromomethyl)-4-(3,5-dicyanophenoxy)indazole-1-carboxylate
CID 25223202
tert-butyl 3-[3-(dimethylamino)-3-oxopropyl]-6-hydroxyindazole-1-carboxylate
CID 135929578
2-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indazol-3-yl]propanoic acid
CID 155889448
tert-butyl N-[2-[(6-cyano-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
CID 86814417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate?
The IUPAC name of tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate (CID 137198208) is tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1nn(C(=O)OC(C)(C)C)c2cccc(O)c12.
What is the InChIKey of tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate?
The InChIKey is SBRGRFGJVBMJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-21(2,3)30-19(28)25(8)13-12-24(7)14-15-18-16(10-9-11-17(18)27)26(23-15)20(29)31-22(4,5)6/h9-11,27H,12-14H2,1-8H3.
What are the key properties of tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate?
tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxy-3-[[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methyl]indazole-1-carboxylate is sourced from PubChem (CID 137198208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).