tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate

C28H36N4O6 — CID 23134426

IUPACtert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C28H36N4O6/c1-9-28(10-2,30-24(33)37-26(3,4)5)19-13-11-18(12-14-19)20-15-16-22-21(23(20)32(35)36)17-29-31(22)25(34)38-27(6,7)8/h11-17H,9-10H2,1-8H3,(H,30,33)
InChIKeyDJIQIKKIBMQZTB-UHFFFAOYSA-N
MW524.62 g/mol
LogP6.93
Rot. Bonds6

About tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate

tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate (PubChem CID 23134426) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
PubChem CID23134426
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Nametert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate
SMILESCCC(CC)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C28H36N4O6/c1-9-28(10-2,30-24(33)37-26(3,4)5)19-13-11-18(12-14-19)20-15-16-22-21(23(20)32(35)36)17-29-31(22)25(34)38-27(6,7)8/h11-17H,9-10H2,1-8H3,(H,30,33)
InChIKeyDJIQIKKIBMQZTB-UHFFFAOYSA-N
XLogP6.93
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate (CID 23134426) is tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate is CCC(CC)(NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(cnn3C(=O)OC(C)(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate?
The InChIKey is DJIQIKKIBMQZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-9-28(10-2,30-24(33)37-26(3,4)5)19-13-11-18(12-14-19)20-15-16-22-21(23(20)32(35)36)17-29-31(22)25(34)38-27(6,7)8/h11-17H,9-10H2,1-8H3,(H,30,33).
What are the key properties of tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate?
tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]phenyl]-4-nitroindazole-1-carboxylate is sourced from PubChem (CID 23134426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).