tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate

C30H40N6O3 — CID 168903285

IUPACtert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C#CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)n1cc(C(/C=C(\N)c2ccccc2O)=C(N)N)cn1
InChIInChI=1S/C30H40N6O3/c1-20(9-10-21-16-30(17-21)11-13-35(14-12-30)28(38)39-29(2,3)4)36-19-22(18-34-36)24(27(32)33)15-25(31)23-7-5-6-8-26(23)37/h5-8,15,18-21,37H,11-14,16-17,31-33H2,1-4H3/b25-15-
InChIKeyNHCGAOWUDPLAAN-MYYYXRDXSA-N
MW532.69 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 168903285) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID168903285
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Nametert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCC(C#CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)n1cc(C(/C=C(\N)c2ccccc2O)=C(N)N)cn1
InChIInChI=1S/C30H40N6O3/c1-20(9-10-21-16-30(17-21)11-13-35(14-12-30)28(38)39-29(2,3)4)36-19-22(18-34-36)24(27(32)33)15-25(31)23-7-5-6-8-26(23)37/h5-8,15,18-21,37H,11-14,16-17,31-33H2,1-4H3/b25-15-
InChIKeyNHCGAOWUDPLAAN-MYYYXRDXSA-N
XLogP4.17
TPSA145.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-iodopyrazol-1-yl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 71240153
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CID 170349970
tert-butyl 2-[4-amino-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 176705364
tert-butyl 2-(aminomethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 56962135
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
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tert-butyl 2-(2-aminoethyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155438113
tert-butyl 8-cyano-2-azaspiro[4.4]nonane-2-carboxylate
CID 127263616
tert-butyl (1R)-1-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;hydrochloride
CID 70149448
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-7-azaspiro[3.5]nonane-7-carboxylate
CID 121225972
tert-butyl 4-[2-[2-[4-[(1Z,3Z)-1,4-diamino-4-(2-hydroxyphenyl)-1-(methylamino)buta-1,3-dien-2-yl]piperazin-1-yl]pyrimidin-5-yl]ethyl]piperidine-1-carboxylate
CID 167063467

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 168903285) is tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate is CC(C#CC1CC2(CCN(C(=O)OC(C)(C)C)CC2)C1)n1cc(C(/C=C(\N)c2ccccc2O)=C(N)N)cn1.
What is the InChIKey of tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is NHCGAOWUDPLAAN-MYYYXRDXSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-20(9-10-21-16-30(17-21)11-13-35(14-12-30)28(38)39-29(2,3)4)36-19-22(18-34-36)24(27(32)33)15-25(31)23-7-5-6-8-26(23)37/h5-8,15,18-21,37H,11-14,16-17,31-33H2,1-4H3/b25-15-.
What are the key properties of tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 532.69 g/mol, XLogP of 4.17, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]pyrazol-1-yl]but-1-ynyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 168903285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).