3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane

C21H31N7O — CID 170625392

IUPAC3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane
SMILESC.CC.[H]/N=C(\N=C)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C18H21N7O.C2H6.CH4/c1-21-18(20)25-11-6-7-12(25)10-24(9-11)15-8-14(22-23-17(15)19)13-4-2-3-5-16(13)26;1-2;/h2-5,8,11-12,20,26H,1,6-7,9-10H2,(H2,19,23);1-2H3;1H4/b20-18+;;
InChIKeySLAFROVNDFLGFP-VIPPSAFOSA-N
MW397.53 g/mol
LogP3.38
Rot. Bonds2

About 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane

3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane (PubChem CID 170625392) has the molecular formula C21H31N7O and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane.

Molecular Properties

Compound Name3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane
PubChem CID170625392
Molecular FormulaC21H31N7O
Molecular Weight397.53 g/mol
Exact Mass397.26
IUPAC Name3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane
SMILESC.CC.[H]/N=C(\N=C)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2
InChIInChI=1S/C18H21N7O.C2H6.CH4/c1-21-18(20)25-11-6-7-12(25)10-24(9-11)15-8-14(22-23-17(15)19)13-4-2-3-5-16(13)26;1-2;/h2-5,8,11-12,20,26H,1,6-7,9-10H2,(H2,19,23);1-2H3;1H4/b20-18+;;
InChIKeySLAFROVNDFLGFP-VIPPSAFOSA-N
XLogP3.38
TPSA114.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
1-[(2R,6R)-4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
CID 137029449
2-[6-amino-5-[(2R,6R)-2,6-dimethylmorpholin-4-yl]pyridazin-3-yl]phenol
CID 137029504
2-[6-amino-5-[8-(5-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137277875
(1S,5R)-3-[3-amino-6-(3-chloro-2-hydroxyphenyl)pyridazin-4-yl]-N'-methyl-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide
CID 170624997
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
2-[6-amino-5-(4-methylpiperidin-1-yl)pyridazin-3-yl]phenol
CID 152825660
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
2-[6-amino-5-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenol;ethane
CID 171638010
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-[8-(3-chloro-6-methyl-1,6-dihydropyridazin-5-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 167467133
2-[6-amino-5-[5-[(3E)-5-methyliminopenta-1,3-dien-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridazin-3-yl]phenol;ethane
CID 168901552

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane?
The IUPAC name of 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane (CID 170625392) is 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane.
What is the SMILES notation for 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane?
The canonical SMILES for 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane is C.CC.[H]/N=C(\N=C)N1C2CCC1CN(c1cc(-c3ccccc3O)nnc1N)C2.
What is the InChIKey of 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane?
The InChIKey is SLAFROVNDFLGFP-VIPPSAFOSA-N. The full InChI is InChI=1S/C18H21N7O.C2H6.CH4/c1-21-18(20)25-11-6-7-12(25)10-24(9-11)15-8-14(22-23-17(15)19)13-4-2-3-5-16(13)26;1-2;/h2-5,8,11-12,20,26H,1,6-7,9-10H2,(H2,19,23);1-2H3;1H4/b20-18+;;.
What are the key properties of 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane?
3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane has a molecular weight of 397.53 g/mol, XLogP of 3.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-N-methylidene-3,8-diazabicyclo[3.2.1]octane-8-carboximidamide;ethane;methane is sourced from PubChem (CID 170625392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).