[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

C25H33N7O2 — CID 172630721

IUPAC[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESCn1nccc1C1(C(=O)N2CC3(CNC3)C2)CCN(C(/C=C(\N)c2ccccc2O)=C/N)CC1
InChIInChI=1S/C25H33N7O2/c1-30-22(6-9-29-30)25(23(34)32-16-24(17-32)14-28-15-24)7-10-31(11-8-25)18(13-26)12-20(27)19-4-2-3-5-21(19)33/h2-6,9,12-13,28,33H,7-8,10-11,14-17,26-27H2,1H3/b18-13+,20-12-
InChIKeyAXUIHUHWZVBNEZ-XTHDOYCWSA-N
MW463.59 g/mol
LogP0.69
Rot. Bonds5

About [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone

[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (PubChem CID 172630721) has the molecular formula C25H33N7O2 and a molecular weight of 463.59 g/mol. Its IUPAC name is [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.

Molecular Properties

Compound Name[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
PubChem CID172630721
Molecular FormulaC25H33N7O2
Molecular Weight463.59 g/mol
Exact Mass463.27
IUPAC Name[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone
SMILESCn1nccc1C1(C(=O)N2CC3(CNC3)C2)CCN(C(/C=C(\N)c2ccccc2O)=C/N)CC1
InChIInChI=1S/C25H33N7O2/c1-30-22(6-9-29-30)25(23(34)32-16-24(17-32)14-28-15-24)7-10-31(11-8-25)18(13-26)12-20(27)19-4-2-3-5-21(19)33/h2-6,9,12-13,28,33H,7-8,10-11,14-17,26-27H2,1H3/b18-13+,20-12-
InChIKeyAXUIHUHWZVBNEZ-XTHDOYCWSA-N
XLogP0.69
TPSA125.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.59
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-[[2-[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]methyl]-4-fluoropiperidin-1-yl]-3-pyridinyl]piperidine-2,6-dione
CID 172630574
1-(2-methylpyrazol-3-yl)cyclobutan-1-amine
CID 82594917
1-[(1E,3Z)-1,4-diamino-4-(2-hydroxysulfanyloxyphenyl)buta-1,3-dien-2-yl]-4-phenylpiperidine-4-carbaldehyde
CID 172630319
1-(2-hydroxybenzoyl)-4-methylpiperidine-4-carbothioamide
CID 107161017
4-[4,4-difluoro-1-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperidin-3-yl]-3-methylbenzoic acid
CID 176561920
8-azaspiro[4.5]decan-8-yl-(2-hydroxyphenyl)methanone
CID 63161441
2,6-diazaspiro[3.3]heptan-2-yl(pyridin-2-yl)methanone
CID 166159425
ethane;pyridin-3-yl-[4-[(3Z)-1,1,4-triamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]piperazin-1-yl]methanone
CID 145145747
2,7-diazaspiro[3.4]octan-2-yl-[1-[6-(2-hydroxyphenyl)pyridazin-4-yl]-4-phenylpiperidin-4-yl]methanone
CID 172630727
2-[(1Z)-1,4,4-triamino-3-(2-methylmorpholin-4-yl)buta-1,3-dienyl]phenol
CID 170207462
2,7-diazaspiro[4.4]nonan-2-yl-(1-phenylcyclobutyl)methanone
CID 82038165
2-azaspiro[4.5]decan-2-yl-(2-methylpyrazol-3-yl)methanone
CID 71873410

Frequently Asked Questions

What is the IUPAC name of [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The IUPAC name of [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone (CID 172630721) is [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone.
What is the SMILES notation for [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The canonical SMILES for [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is Cn1nccc1C1(C(=O)N2CC3(CNC3)C2)CCN(C(/C=C(\N)c2ccccc2O)=C/N)CC1.
What is the InChIKey of [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
The InChIKey is AXUIHUHWZVBNEZ-XTHDOYCWSA-N. The full InChI is InChI=1S/C25H33N7O2/c1-30-22(6-9-29-30)25(23(34)32-16-24(17-32)14-28-15-24)7-10-31(11-8-25)18(13-26)12-20(27)19-4-2-3-5-21(19)33/h2-6,9,12-13,28,33H,7-8,10-11,14-17,26-27H2,1H3/b18-13+,20-12-.
What are the key properties of [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone?
[1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone has a molecular weight of 463.59 g/mol, XLogP of 0.69, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1E,3Z)-1,4-diamino-4-(2-hydroxyphenyl)buta-1,3-dien-2-yl]-4-(2-methylpyrazol-3-yl)piperidin-4-yl]-(2,6-diazaspiro[3.3]heptan-2-yl)methanone is sourced from PubChem (CID 172630721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).