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

C24H31N5O2 — CID 90119953

IUPACtert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc(N)c3)C3CCCNC3)ccc21
InChIInChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)29-22-10-9-20(13-18(22)14-27-29)28(21-8-5-11-26-15-21)16-17-6-4-7-19(25)12-17/h4,6-7,9-10,12-14,21,26H,5,8,11,15-16,25H2,1-3H3
InChIKeyPFTGZIREFIDSOB-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.16
Rot. Bonds4

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

tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (PubChem CID 90119953) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
PubChem CID90119953
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Nametert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc(N)c3)C3CCCNC3)ccc21
InChIInChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)29-22-10-9-20(13-18(22)14-27-29)28(21-8-5-11-26-15-21)16-17-6-4-7-19(25)12-17/h4,6-7,9-10,12-14,21,26H,5,8,11,15-16,25H2,1-3H3
InChIKeyPFTGZIREFIDSOB-UHFFFAOYSA-N
XLogP4.16
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.16
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-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate (CID 90119953) is tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2cc(N(Cc3cccc(N)c3)C3CCCNC3)ccc21.
What is the InChIKey of tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
The InChIKey is PFTGZIREFIDSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-24(2,3)31-23(30)29-22-10-9-20(13-18(22)14-27-29)28(21-8-5-11-26-15-21)16-17-6-4-7-19(25)12-17/h4,6-7,9-10,12-14,21,26H,5,8,11,15-16,25H2,1-3H3.
What are the key properties of tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate?
tert-butyl 5-[(3-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate has a molecular weight of 421.55 g/mol, XLogP of 4.16, 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-aminophenyl)methyl-piperidin-3-ylamino]indazole-1-carboxylate is sourced from PubChem (CID 90119953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).