2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol

C24H33N7O — CID 174368524

IUPAC2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3(C2)CN(C2CCCCC2)C3)cn1
InChIInChI=1S/C24H33N7O/c25-20(19-8-4-5-9-22(19)32)10-21(23(26)27)31-12-18(11-28-31)30-15-24(16-30)13-29(14-24)17-6-2-1-3-7-17/h4-5,8-12,17,32H,1-3,6-7,13-16,25-27H2/b20-10-
InChIKeyQLBSDMNAILEXCW-JMIUGGIZSA-N
MW435.58 g/mol
LogP2.09
Rot. Bonds5

About 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol

2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol (PubChem CID 174368524) has the molecular formula C24H33N7O and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol.

Molecular Properties

Compound Name2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
PubChem CID174368524
Molecular FormulaC24H33N7O
Molecular Weight435.58 g/mol
Exact Mass435.27
IUPAC Name2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol
SMILESNC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3(C2)CN(C2CCCCC2)C3)cn1
InChIInChI=1S/C24H33N7O/c25-20(19-8-4-5-9-22(19)32)10-21(23(26)27)31-12-18(11-28-31)30-15-24(16-30)13-29(14-24)17-6-2-1-3-7-17/h4-5,8-12,17,32H,1-3,6-7,13-16,25-27H2/b20-10-
InChIKeyQLBSDMNAILEXCW-JMIUGGIZSA-N
XLogP2.09
TPSA122.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
The IUPAC name of 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol (CID 174368524) is 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol.
What is the SMILES notation for 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
The canonical SMILES for 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol is NC(N)=C(/C=C(\N)c1ccccc1O)n1cc(N2CC3(C2)CN(C2CCCCC2)C3)cn1.
What is the InChIKey of 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
The InChIKey is QLBSDMNAILEXCW-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H33N7O/c25-20(19-8-4-5-9-22(19)32)10-21(23(26)27)31-12-18(11-28-31)30-15-24(16-30)13-29(14-24)17-6-2-1-3-7-17/h4-5,8-12,17,32H,1-3,6-7,13-16,25-27H2/b20-10-.
What are the key properties of 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol?
2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol has a molecular weight of 435.58 g/mol, XLogP of 2.09, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-1,4,4-triamino-3-[4-(6-cyclohexyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrazol-1-yl]buta-1,3-dienyl]phenol is sourced from PubChem (CID 174368524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).