2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol

C23H30N6O — CID 153348753

IUPAC2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
SMILESC=C/C(=N\N=C(/C)N1CCC2(CCCNC2)CC1)c1ccc(-c2cn[nH]c2)cc1O
InChIInChI=1S/C23H30N6O/c1-3-21(20-6-5-18(13-22(20)30)19-14-25-26-15-19)28-27-17(2)29-11-8-23(9-12-29)7-4-10-24-16-23/h3,5-6,13-15,24,30H,1,4,7-12,16H2,2H3,(H,25,26)/b27-17+,28-21+
InChIKeyHKKWTIYPJZTVTI-YPSYDFBTSA-N
MW406.53 g/mol
LogP3.56
Rot. Bonds4

About 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol

2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 153348753) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID153348753
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol
SMILESC=C/C(=N\N=C(/C)N1CCC2(CCCNC2)CC1)c1ccc(-c2cn[nH]c2)cc1O
InChIInChI=1S/C23H30N6O/c1-3-21(20-6-5-18(13-22(20)30)19-14-25-26-15-19)28-27-17(2)29-11-8-23(9-12-29)7-4-10-24-16-23/h3,5-6,13-15,24,30H,1,4,7-12,16H2,2H3,(H,25,26)/b27-17+,28-21+
InChIKeyHKKWTIYPJZTVTI-YPSYDFBTSA-N
XLogP3.56
TPSA88.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Nvs-SM2
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5-(1H-Pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethyl-4-piperidinyl)methyl]-3-pyridazinyl]phenol
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2-[6-(2,7-Diazaspiro[4.5]dec-2-yl)-3-pyridazinyl]-5-(1H-pyrazol-4-yl)phenol
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3-fluoro-2-(6-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)pyridazin-3-yl)-5-(1H-pyrazol-4-yl)phenol
CID 136377179
4-fluoro-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136598269
[N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl] 2,3-difluoro-6-hydroxy-4-(1H-pyrazol-4-yl)benzenecarboximidothioate
CID 137197283
2-[6-[2-fluoroethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 137464847
5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(3,3,3-trifluoropropyl)amino]pyridazin-3-yl]phenol
CID 137464849
2-[6-[3-fluoropropyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 137464865
5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(trifluoromethyl)amino]pyridazin-3-yl]phenol
CID 137465011
2-[6-[2-fluoroethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-5-(5-methyl-1H-pyrazol-4-yl)phenol
CID 137465055
5-(1H-pyrazol-4-yl)-2-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)-(2,2,2-trifluoroethyl)amino]pyridazin-3-yl]phenol
CID 137465070

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol (CID 153348753) is 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol is C=C/C(=N\N=C(/C)N1CCC2(CCCNC2)CC1)c1ccc(-c2cn[nH]c2)cc1O.
What is the InChIKey of 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is HKKWTIYPJZTVTI-YPSYDFBTSA-N. The full InChI is InChI=1S/C23H30N6O/c1-3-21(20-6-5-18(13-22(20)30)19-14-25-26-15-19)28-27-17(2)29-11-8-23(9-12-29)7-4-10-24-16-23/h3,5-6,13-15,24,30H,1,4,7-12,16H2,2H3,(H,25,26)/b27-17+,28-21+.
What are the key properties of 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol?
2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 406.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(E)-1-(2,9-diazaspiro[5.5]undecan-9-yl)ethylideneamino]-C-ethenylcarbonimidoyl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 153348753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).