Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate

C₂₅H₃₃N₅O₂ — CID 90152266

About Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate

Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate (PubChem CID 90152266) has the molecular formula C₂₅H₃₃N₅O₂ and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate
• PubChem CID: 90152266
• Molecular Formula: C₂₅H₃₃N₅O₂
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.26
• IUPAC Name: tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate
• SMILES: Cc1ccc(CN2CCCC(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)C2)cc1N
• InChI: InChI=1S/C25H33N5O2/c1-17-7-8-18(12-22(17)26)15-29-11-5-6-21(16-29)28-20-9-10-23-19(13-20)14-27-30(23)24(31)32-25(2,3)4/h7-10,12-14,21,28H,5-6,11,15-16,26H2,1-4H3
• InChIKey: HQDMTHWJVDQLIR-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate?

The IUPAC name of Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate (CID 90152266) is tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate.

What is the SMILES notation for Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate?

The canonical SMILES for Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate is Cc1ccc(CN2CCCC(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)C2)cc1N.

What is the InChIKey of Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate?

The InChIKey is HQDMTHWJVDQLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17-7-8-18(12-22(17)26)15-29-11-5-6-21(16-29)28-20-9-10-23-19(13-20)14-27-30(23)24(31)32-25(2,3)4/h7-10,12-14,21,28H,5-6,11,15-16,26H2,1-4H3.

What are the key properties of Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate?

Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 5-[[1-[(3-amino-4-methylphenyl)methyl]piperidin-3-yl]amino]indazole-1-carboxylate is sourced from PubChem (CID 90152266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 90152266 — identifiers, structure, computed properties (public domain)

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