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

C25H33N5O2 — CID 90120059

IUPACtert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCc1ccc(CN(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)C2CCCNC2)cc1N
InChIInChI=1S/C25H33N5O2/c1-17-7-8-18(12-22(17)26)16-29(21-6-5-11-27-15-21)20-9-10-23-19(13-20)14-28-30(23)24(31)32-25(2,3)4/h7-10,12-14,21,27H,5-6,11,15-16,26H2,1-4H3
InChIKeyPHYVEMSUFMEVMX-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.47
Rot. Bonds4

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

tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (PubChem CID 90120059) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
PubChem CID90120059
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Nametert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCc1ccc(CN(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)C2CCCNC2)cc1N
InChIInChI=1S/C25H33N5O2/c1-17-7-8-18(12-22(17)26)16-29(21-6-5-11-27-15-21)20-9-10-23-19(13-20)14-28-30(23)24(31)32-25(2,3)4/h7-10,12-14,21,27H,5-6,11,15-16,26H2,1-4H3
InChIKeyPHYVEMSUFMEVMX-UHFFFAOYSA-N
XLogP4.47
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (CID 90120059) is tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is Cc1ccc(CN(c2ccc3c(cnn3C(=O)OC(C)(C)C)c2)C2CCCNC2)cc1N.
What is the InChIKey of tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The InChIKey is PHYVEMSUFMEVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17-7-8-18(12-22(17)26)16-29(21-6-5-11-27-15-21)20-9-10-23-19(13-20)14-28-30(23)24(31)32-25(2,3)4/h7-10,12-14,21,27H,5-6,11,15-16,26H2,1-4H3.
What are the key properties of tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-amino-4-methylphenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is sourced from PubChem (CID 90120059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).