tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C26H44N4O4 — CID 167265962

IUPACtert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC1(OCC)CCN(c2cc(C)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)C2(CCC2)C1
InChIInChI=1S/C26H44N4O4/c1-7-32-26(33-8-2)14-17-29(25(19-26)12-9-13-25)22-18-20(3)30(27-22)21-10-15-28(16-11-21)23(31)34-24(4,5)6/h18,21H,7-17,19H2,1-6H3
InChIKeyWPYUHHCBEQXDCH-UHFFFAOYSA-N
MW476.66 g/mol
LogP5.06
Rot. Bonds6

About tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265962) has the molecular formula C26H44N4O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
PubChem CID167265962
Molecular FormulaC26H44N4O4
Molecular Weight476.66 g/mol
Exact Mass476.34
IUPAC Nametert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
SMILESCCOC1(OCC)CCN(c2cc(C)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)C2(CCC2)C1
InChIInChI=1S/C26H44N4O4/c1-7-32-26(33-8-2)14-17-29(25(19-26)12-9-13-25)22-18-20(3)30(27-22)21-10-15-28(16-11-21)23(31)34-24(4,5)6/h18,21H,7-17,19H2,1-6H3
InChIKeyWPYUHHCBEQXDCH-UHFFFAOYSA-N
XLogP5.06
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(4,4-diethoxy-2,2-dimethylpiperidin-1-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265121
tert-butyl 4-[3-[(4R)-4-(hydroxymethyl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166543395
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-(morpholin-4-ylmethyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167264997
tert-butyl 4-[3-[2,2-dimethyl-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167266333
tert-butyl 4-[3-[2,2-dimethyl-4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265058
tert-butyl 4-[3-[(2S)-2-(2-methoxyethyl)-2-methylpiperazin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 166542724
tert-butyl 6-[3-(2,2-dimethyl-4-morpholin-4-ylpiperidin-1-yl)-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543539
tert-butyl 6-[3-[4-(3-fluoroazetidin-1-yl)-2,2-dimethylpiperidin-1-yl]-5-methylpyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 166543652
tert-butyl 4-[3-[(4R)-2,2-dimethyl-4-[(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)methyl]piperidin-1-yl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265079
tert-butyl 4-[1-(1-ethoxycarbonylcyclobutyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 167459825
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]indazole-5-carboxylate
CID 118378622
tert-butyl 4-[3-(4-acetyl-2,2-dimethylpiperazin-1-yl)-5-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 167265773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 167265962) is tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate is CCOC1(OCC)CCN(c2cc(C)n(C3CCN(C(=O)OC(C)(C)C)CC3)n2)C2(CCC2)C1.
What is the InChIKey of tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WPYUHHCBEQXDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N4O4/c1-7-32-26(33-8-2)14-17-29(25(19-26)12-9-13-25)22-18-20(3)30(27-22)21-10-15-28(16-11-21)23(31)34-24(4,5)6/h18,21H,7-17,19H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 476.66 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(8,8-diethoxy-5-azaspiro[3.5]nonan-5-yl)-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).