2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

C26H31N5O5 — CID 170758834

IUPAC2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cnn(Cc3ccc(C#N)cc3)c2)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H31N5O5/c1-5-35-23(33)21-14-29(15-26(21)16-30(17-26)24(34)36-25(2,3)4)22(32)20-11-28-31(13-20)12-19-8-6-18(10-27)7-9-19/h6-9,11,13,21H,5,12,14-17H2,1-4H3
InChIKeyUTHBECYRSJUUHO-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.68
Rot. Bonds5

About 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate

2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (PubChem CID 170758834) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
PubChem CID170758834
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)c2cnn(Cc3ccc(C#N)cc3)c2)CC12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C26H31N5O5/c1-5-35-23(33)21-14-29(15-26(21)16-30(17-26)24(34)36-25(2,3)4)22(32)20-11-28-31(13-20)12-19-8-6-18(10-27)7-9-19/h6-9,11,13,21H,5,12,14-17H2,1-4H3
InChIKeyUTHBECYRSJUUHO-UHFFFAOYSA-N
XLogP2.68
TPSA117.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 129385175
7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate
CID 170758474
6-O-tert-butyl 8-O-ethyl 6-azaspiro[3.4]octane-6,8-dicarboxylate
CID 127264203
7-O-tert-butyl 5-O-ethyl 2-oxa-7-azaspiro[3.4]octane-5,7-dicarboxylate
CID 166445109
[5-amino-7-(1-benzylpyrazole-4-carbonyl)-2,7-diazaspiro[3.4]octan-2-yl]-[(1S)-2,2-dimethylcyclopropyl]methanone
CID 170757873
2-O-tert-butyl 4-O-ethyl 8-oxa-2-azaspiro[4.5]decane-2,4-dicarboxylate
CID 170758425
2-[1-(trifluoromethyl)cyclopropanecarbonyl]-7-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-5-carbonitrile
CID 175984116
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
(5S)-7-[1-[[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170758513
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
4-[[4-[5-[5-[1-(3-cyclopentylpyrazol-1-yl)ethyl]-1,2,4-oxadiazol-3-yl]-2-[(1S)-2,2-dimethylcyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzonitrile
CID 175984115
tert-butyl N-[5-[[(3R)-2-[[7-(1-benzylpyrazole-4-carbonyl)-2-(2,2-dimethylcyclopropanecarbonyl)-2,7-diazaspiro[3.4]octane-5-carbonyl]amino]-3-phenylmethoxybutanoyl]amino]pentyl]carbamate
CID 164604119

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate (CID 170758834) is 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is CCOC(=O)C1CN(C(=O)c2cnn(Cc3ccc(C#N)cc3)c2)CC12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
The InChIKey is UTHBECYRSJUUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-5-35-23(33)21-14-29(15-26(21)16-30(17-26)24(34)36-25(2,3)4)22(32)20-11-28-31(13-20)12-19-8-6-18(10-27)7-9-19/h6-9,11,13,21H,5,12,14-17H2,1-4H3.
What are the key properties of 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate?
2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate has a molecular weight of 493.56 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 5-O-ethyl 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2,7-diazaspiro[3.4]octane-2,5-dicarboxylate is sourced from PubChem (CID 170758834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).