4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane

C26H37N5O2 — CID 144657639

IUPAC4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)C2.N/C(=N\O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
InChIInChI=1S/C17H21N5O2.C9H16/c18-16(21-24)15-17(23)22(14-7-2-1-6-13(14)20-15)12-8-10-4-3-5-11(9-12)19-10;1-3-8-5-2-6-9(4-1)7-8/h1-2,6-7,10-12,19,24H,3-5,8-9H2,(H2,18,21);8-9H,1-7H2
InChIKeyCRFZIBJCISQSSJ-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.31
Rot. Bonds2

About 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane

4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane (PubChem CID 144657639) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane.

Molecular Properties

Compound Name4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane
PubChem CID144657639
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane
SMILESC1CC2CCCC(C1)C2.N/C(=N\O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O
InChIInChI=1S/C17H21N5O2.C9H16/c18-16(21-24)15-17(23)22(14-7-2-1-6-13(14)20-15)12-8-10-4-3-5-11(9-12)19-10;1-3-8-5-2-6-9(4-1)7-8/h1-2,6-7,10-12,19,24H,3-5,8-9H2,(H2,18,21);8-9H,1-7H2
InChIKeyCRFZIBJCISQSSJ-UHFFFAOYSA-N
XLogP4.31
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.31
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-oxo-1H-pyridin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane
CID 144564543
(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid;bicyclo[3.3.1]nonane;formaldehyde
CID 144657737
1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-3-(6-oxo-1H-pyrazin-2-yl)quinoxalin-2-one;bicyclo[3.3.1]nonane;molecular hydrogen
CID 144564407
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913
(2Z)-2-(1-amino-3-methylbutan-2-yl)oxyimino-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]acetic acid
CID 144657738
(2Z)-2-[4-(9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-2-[2-(diethylamino)-2-oxoethoxy]iminoacetic acid
CID 144657638
1-[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]benzimidazol-2-amine
CID 53260727
3-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]quinoxalin-2-one;(5S)-2-methylbicyclo[3.3.1]nonane
CID 144564439
1-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(5-fluoro-2-oxo-1H-pyridin-3-yl)quinoxalin-2-one
CID 144564284
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841
2-[(E)-[4-amino-1-[4-[(1R,5S)-9-[(1S,5R)-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]-4-oxobutylidene]amino]oxyacetic acid
CID 76902081
4-[(1S,5R,6R)-8-(3-bicyclo[3.3.1]nonanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxaline-2-carboxylic acid
CID 118329622

Frequently Asked Questions

What is the IUPAC name of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
The IUPAC name of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane (CID 144657639) is 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane.
What is the SMILES notation for 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
The canonical SMILES for 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane is C1CC2CCCC(C1)C2.N/C(=N\O)c1nc2ccccc2n(C2CC3CCCC(C2)N3)c1=O.
What is the InChIKey of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
The InChIKey is CRFZIBJCISQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2.C9H16/c18-16(21-24)15-17(23)22(14-7-2-1-6-13(14)20-15)12-8-10-4-3-5-11(9-12)19-10;1-3-8-5-2-6-9(4-1)7-8/h1-2,6-7,10-12,19,24H,3-5,8-9H2,(H2,18,21);8-9H,1-7H2.
What are the key properties of 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane?
4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane has a molecular weight of 451.62 g/mol, XLogP of 4.31, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-azabicyclo[3.3.1]nonan-3-yl)-N'-hydroxy-3-oxoquinoxaline-2-carboximidamide;bicyclo[3.3.1]nonane is sourced from PubChem (CID 144657639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).