tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate

C36H48N8O8 — CID 159579307

IUPACtert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/2C18H24N4O4/c1-18(2,3)26-17(23)20-8-6-13(7-9-20)12-21-16-5-4-15(22(24)25)10-14(16)11-19-21;1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21/h4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyMIURIQZPVIICAU-UHFFFAOYSA-N
MW720.83 g/mol
LogP7.18
Rot. Bonds6

About tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 159579307) has the molecular formula C36H48N8O8 and a molecular weight of 720.83 g/mol. Its IUPAC name is tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
PubChem CID159579307
Molecular FormulaC36H48N8O8
Molecular Weight720.83 g/mol
Exact Mass720.36
IUPAC Nametert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1
InChIInChI=1S/2C18H24N4O4/c1-18(2,3)26-17(23)20-8-6-13(7-9-20)12-21-16-5-4-15(22(24)25)10-14(16)11-19-21;1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21/h4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyMIURIQZPVIICAU-UHFFFAOYSA-N
XLogP7.18
TPSA181.00 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.83
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Related Compounds

2,4-Bis[4-(4-fluorophenyl)piperazin-1-yl]-1,5-bis(5-nitroindazol-1-yl)pentan-3-one
CID 150421786
Tert-butyl 3-[[4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidin-1-yl]methyl]-3-fluoroazetidine-1-carboxylate
CID 166536667
Tert-butyl 4-[6-(difluoromethyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
CID 166536776
Tert-butyl 4-[6-(4-fluorophenyl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
CID 177939031
Tert-butyl 4-[6-(3-fluoropiperidin-1-yl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
CID 177939042
Tert-butyl 4-[6-(4-fluoropiperidin-1-yl)-5-nitroindazol-2-yl]piperidine-1-carboxylate
CID 177939057
CID 139048397
CID 139048397
Tert-butyl 3-[(6-nitroindazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 18796478
Tert-butyl 4-(1-methyl-5-nitroindazol-3-yl)pyrazole-1-carboxylate
CID 57685656
(R)-tert-butyl 3-(1-(3-(pyridin-4-yl)-1-trityl-1H-indazol-5-yl)-1H-1,2,3-triazol-4-yl)piperidine-1-carboxylate
CID 67517916
tert-butyl 3-(1-(3-(pyridin-4-yl)-1-trityl-1H-indazol-5-yl)-1H-pyrazol-3-yl)piperidine-1-carboxylate
CID 67518079
tert-butyl 4-(5-nitro-1-trityl-1H-indazol-3-yl)-1H-pyrazole-1-carboxylate
CID 68530714

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate (CID 159579307) is tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cn2cc3cc([N+](=O)[O-])ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1.
What is the InChIKey of tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is MIURIQZPVIICAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H24N4O4/c1-18(2,3)26-17(23)20-8-6-13(7-9-20)12-21-16-5-4-15(22(24)25)10-14(16)11-19-21;1-18(2,3)26-17(23)20-8-6-13(7-9-20)11-21-12-14-10-15(22(24)25)4-5-16(14)19-21/h4-5,10-11,13H,6-9,12H2,1-3H3;4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 720.83 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-nitroindazol-1-yl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(5-nitroindazol-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159579307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).