tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate

C25H39N5O3 — CID 170436386

IUPACtert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(n3cc4cc(N)c(C(C)(C)O)cc4n3)CC2)CC1
InChIInChI=1S/C25H39N5O3/c1-24(2,3)33-23(31)29-12-10-28(11-13-29)18-6-8-19(9-7-18)30-16-17-14-21(26)20(25(4,5)32)15-22(17)27-30/h14-16,18-19,32H,6-13,26H2,1-5H3
InChIKeyIKNLUPFKUGRUFI-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.88
Rot. Bonds3

About tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate

tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate (PubChem CID 170436386) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate
PubChem CID170436386
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Nametert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCC(n3cc4cc(N)c(C(C)(C)O)cc4n3)CC2)CC1
InChIInChI=1S/C25H39N5O3/c1-24(2,3)33-23(31)29-12-10-28(11-13-29)18-6-8-19(9-7-18)30-16-17-14-21(26)20(25(4,5)32)15-22(17)27-30/h14-16,18-19,32H,6-13,26H2,1-5H3
InChIKeyIKNLUPFKUGRUFI-UHFFFAOYSA-N
XLogP3.88
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-amino-6-propan-2-yloxyindazol-2-yl)piperidine-1-carboxylate
CID 166536702
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-(3-amino-4-bromopyrazol-1-yl)piperidine-1-carboxylate
CID 155194633
methyl 5-[(8,8-difluoro-6,7-dihydro-5H-quinoline-2-carbonyl)amino]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
CID 175973052
tert-butyl 4-(3-amino-4-carbamoylpyrazol-1-yl)piperidine-1-carboxylate
CID 177209110
tert-butyl 2-[4-amino-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705364
tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
CID 175058391
tert-butyl 4-[5-[6-(methoxymethoxy)-2-methylindazol-5-yl]pyrazolo[4,3-b]pyridin-2-yl]piperidine-1-carboxylate
CID 168902520
tert-butyl 4-[5-nitro-6-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyloxy)indazol-2-yl]piperidine-1-carboxylate
CID 170740910
methyl 2-[4-[(2R)-2-(methoxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]cyclohexyl]indazole-6-carboxylate
CID 175973045
tert-butyl 4-[5-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrazolo[3,4-c]pyridin-2-yl]piperidine-1-carboxylate
CID 168902565
tert-butyl 4-[1-(4-amino-5-ethoxy-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 163939977

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate (CID 170436386) is tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCC(n3cc4cc(N)c(C(C)(C)O)cc4n3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate?
The InChIKey is IKNLUPFKUGRUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-24(2,3)33-23(31)29-12-10-28(11-13-29)18-6-8-19(9-7-18)30-16-17-14-21(26)20(25(4,5)32)15-22(17)27-30/h14-16,18-19,32H,6-13,26H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-amino-6-(2-hydroxypropan-2-yl)indazol-2-yl]cyclohexyl]piperazine-1-carboxylate is sourced from PubChem (CID 170436386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).