2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane

C27H41N7O — CID 168903874

IUPAC2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane
SMILESCC.CCNCCC(C#N)(CC)CN1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C25H35N7O.C2H6/c1-3-25(16-26,11-12-28-4-2)17-32-18-9-10-19(32)15-31(14-18)22-13-21(29-30-24(22)27)20-7-5-6-8-23(20)33;1-2/h5-8,13,18-19,28,33H,3-4,9-12,14-15,17H2,1-2H3,(H2,27,30);1-2H3
InChIKeyAIVPIUREUCZTIL-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.03
Rot. Bonds9

About 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane

2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane (PubChem CID 168903874) has the molecular formula C27H41N7O and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane.

Molecular Properties

Compound Name2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane
PubChem CID168903874
Molecular FormulaC27H41N7O
Molecular Weight479.67 g/mol
Exact Mass479.34
IUPAC Name2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane
SMILESCC.CCNCCC(C#N)(CC)CN1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C25H35N7O.C2H6/c1-3-25(16-26,11-12-28-4-2)17-32-18-9-10-19(32)15-31(14-18)22-13-21(29-30-24(22)27)20-7-5-6-8-23(20)33;1-2/h5-8,13,18-19,28,33H,3-4,9-12,14-15,17H2,1-2H3,(H2,27,30);1-2H3
InChIKeyAIVPIUREUCZTIL-UHFFFAOYSA-N
XLogP4.03
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane with MolForge

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Related Compounds

2-[6-amino-5-[8-[3-ethyl-2-methyl-5-(methylamino)pentan-2-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 168903871
3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane
CID 170625392
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
2-[6-amino-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-yl]phenol
CID 137029504
benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate
CID 176639362
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
N-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 170700230
2-[6-amino-5-(4-ethylpiperazin-1-yl)pyridazin-3-yl]phenol
CID 171638960
2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137277875
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol;ethane
CID 171638010
2-[6-amino-5-[(1S,5R)-8-[3-(piperidin-4-ylamino)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 170624837
1-[(2R,6R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 137029449

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane?
The IUPAC name of 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane (CID 168903874) is 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane.
What is the SMILES notation for 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane?
The canonical SMILES for 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane is CC.CCNCCC(C#N)(CC)CN1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2.
What is the InChIKey of 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane?
The InChIKey is AIVPIUREUCZTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O.C2H6/c1-3-25(16-26,11-12-28-4-2)17-32-18-9-10-19(32)15-31(14-18)22-13-21(29-30-24(22)27)20-7-5-6-8-23(20)33;1-2/h5-8,13,18-19,28,33H,3-4,9-12,14-15,17H2,1-2H3,(H2,27,30);1-2H3.
What are the key properties of 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane?
2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane has a molecular weight of 479.67 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-2-ethyl-4-(ethylamino)butanenitrile;ethane is sourced from PubChem (CID 168903874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).