tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C22H32N4O6 — CID 162715858

IUPACtert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(N)ccc12
InChIInChI=1S/C22H32N4O6/c1-20(2,3)30-17(27)25(18(28)31-21(4,5)6)16-14-11-10-13(23)12-15(14)26(24-16)19(29)32-22(7,8)9/h10-12H,23H2,1-9H3
InChIKeyLEGQRVXQMZWDPH-UHFFFAOYSA-N
MW448.52 g/mol
LogP5.08
Rot. Bonds1

About tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 162715858) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
PubChem CID162715858
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nametert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(N)ccc12
InChIInChI=1S/C22H32N4O6/c1-20(2,3)30-17(27)25(18(28)31-21(4,5)6)16-14-11-10-13(23)12-15(14)26(24-16)19(29)32-22(7,8)9/h10-12H,23H2,1-9H3
InChIKeyLEGQRVXQMZWDPH-UHFFFAOYSA-N
XLogP5.08
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.52
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl 6-amino-3-(piperidin-1-ylmethyl)indazole-1-carboxylate
CID 76846195
tert-butyl 6-amino-3-piperidin-4-ylindazole-1-carboxylate
CID 165381985
tert-butyl 3-amino-6-methylindazole-1-carboxylate
CID 71659334
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(bromomethyl)-6-fluoroindazole-1-carboxylate;tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-5-methylindazole-1-carboxylate;methane
CID 158555932
tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpyrazolo[3,4-d]pyrimidine-1-carboxylate
CID 90421267
tert-butyl 5-amino-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]indazole-1-carboxylate
CID 131846569
tert-butyl 3-amino-6-[tert-butyl(dimethyl)silyl]oxyindazole-1-carboxylate
CID 70982737
tert-butyl 6-(4-aminophenyl)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-cyclopropylpyrazolo[3,4-d]pyrimidine-1-carboxylate
CID 90421647
tert-butyl 3-methoxy-6-methylindazole-1-carboxylate
CID 70660035
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-(2-piperidin-1-ylethyl)amino]-6-nitroindazole-1-carboxylate
CID 57444044
tert-butyl N-(6-amino-1,2-benzoxazol-3-yl)-N-methylcarbamate
CID 155113166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 162715858) is tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nn(C(=O)OC(C)(C)C)c2cc(N)ccc12.
What is the InChIKey of tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
The InChIKey is LEGQRVXQMZWDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-20(2,3)30-17(27)25(18(28)31-21(4,5)6)16-14-11-10-13(23)12-15(14)26(24-16)19(29)32-22(7,8)9/h10-12H,23H2,1-9H3.
What are the key properties of tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?
tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 162715858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).