tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C25H42N4O5Si — CID 150028180

IUPACtert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(=O)N3CCCOCC34CC4)nn2COCC[Si](C)(C)C)C1
InChIInChI=1S/C25H42N4O5Si/c1-24(2,3)34-23(31)27-12-8-20-19(16-27)21(26-29(20)18-33-14-15-35(4,5)6)22(30)28-11-7-13-32-17-25(28)9-10-25/h7-18H2,1-6H3
InChIKeyDGRNIUXBGHBKDU-UHFFFAOYSA-N
MW506.72 g/mol
LogP3.88
Rot. Bonds6

About tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 150028180) has the molecular formula C25H42N4O5Si and a molecular weight of 506.72 g/mol. Its IUPAC name is tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID150028180
Molecular FormulaC25H42N4O5Si
Molecular Weight506.72 g/mol
Exact Mass506.29
IUPAC Nametert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(c(C(=O)N3CCCOCC34CC4)nn2COCC[Si](C)(C)C)C1
InChIInChI=1S/C25H42N4O5Si/c1-24(2,3)34-23(31)27-12-8-20-19(16-27)21(26-29(20)18-33-14-15-35(4,5)6)22(30)28-11-7-13-32-17-25(28)9-10-25/h7-18H2,1-6H3
InChIKeyDGRNIUXBGHBKDU-UHFFFAOYSA-N
XLogP3.88
TPSA86.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.72
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-hydroxycyclopentyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 131748474
tert-butyl 1-ethyl-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;ethane
CID 171530601
tert-butyl 1-methyl-3-(prop-2-ynylcarbamoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 176515422
2-oxaspiro[3.5]nonan-7-one;1-(2-trimethylsilylethoxymethyl)spiro[6,7-dihydro-4H-indazole-5,3'-oxetane]-3-carboxylic acid
CID 161423434
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457
1-fluorosulfanyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
CID 155716316
tert-butyl 6-[3-prop-1-en-2-yl-1-(2-trimethylsilylethoxymethyl)pyrazole-5-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 165152397
5-O-tert-butyl 3-O-ethyl 1-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 2-(2-hydroxyethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3,5-dicarboxylate
CID 157307706
tert-butyl 1-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 66874752
tert-butyl 2-oxa-5-azaspiro[3.4]octane-5-carboxylate
CID 54758971
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexan-1-one;6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-1-(2-trimethylsilylethoxymethyl)-5,7-dihydro-4H-indazole-3-carboxylic acid
CID 160835973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 150028180) is tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2c(c(C(=O)N3CCCOCC34CC4)nn2COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is DGRNIUXBGHBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N4O5Si/c1-24(2,3)34-23(31)27-12-8-20-19(16-27)21(26-29(20)18-33-14-15-35(4,5)6)22(30)28-11-7-13-32-17-25(28)9-10-25/h7-18H2,1-6H3.
What are the key properties of tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 506.72 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(8-oxa-4-azaspiro[2.6]nonane-4-carbonyl)-1-(2-trimethylsilylethoxymethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 150028180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).