tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate

C24H29N5O4 — CID 118453626

IUPACtert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc([N+](=O)[O-])c3)C3CCCNC3)ccc21
InChIInChI=1S/C24H29N5O4/c1-24(2,3)33-23(30)28-22-10-9-19(13-18(22)14-26-28)27(21-8-5-11-25-15-21)16-17-6-4-7-20(12-17)29(31)32/h4,6-7,9-10,12-14,21,25H,5,8,11,15-16H2,1-3H3
InChIKeyIUWQFYQFLIIRFU-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate

tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (PubChem CID 118453626) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
PubChem CID118453626
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Nametert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc([N+](=O)[O-])c3)C3CCCNC3)ccc21
InChIInChI=1S/C24H29N5O4/c1-24(2,3)33-23(30)28-22-10-9-19(13-18(22)14-26-28)27(21-8-5-11-25-15-21)16-17-6-4-7-20(12-17)29(31)32/h4,6-7,9-10,12-14,21,25H,5,8,11,15-16H2,1-3H3
InChIKeyIUWQFYQFLIIRFU-UHFFFAOYSA-N
XLogP4.49
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.49
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-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (CID 118453626) is tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc([N+](=O)[O-])c3)C3CCCNC3)ccc21.
What is the InChIKey of tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The InChIKey is IUWQFYQFLIIRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-24(2,3)33-23(30)28-22-10-9-19(13-18(22)14-26-28)27(21-8-5-11-25-15-21)16-17-6-4-7-20(12-17)29(31)32/h4,6-7,9-10,12-14,21,25H,5,8,11,15-16H2,1-3H3.
What are the key properties of tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-nitrophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is sourced from PubChem (CID 118453626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).