N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide

C20H32N4O4 — CID 166696298

IUPACN'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide
SMILESCC(=O)NNC(=O)C1CC2(CC2)C2CN1C(=O)N2OC1CCCCCCCC1
InChIInChI=1S/C20H32N4O4/c1-14(25)21-22-18(26)16-12-20(10-11-20)17-13-23(16)19(27)24(17)28-15-8-6-4-2-3-5-7-9-15/h15-17H,2-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyHWHCALVJQQDWLV-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.25
Rot. Bonds3

About N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide

N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide (PubChem CID 166696298) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide.

Molecular Properties

Compound NameN'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide
PubChem CID166696298
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC NameN'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide
SMILESCC(=O)NNC(=O)C1CC2(CC2)C2CN1C(=O)N2OC1CCCCCCCC1
InChIInChI=1S/C20H32N4O4/c1-14(25)21-22-18(26)16-12-20(10-11-20)17-13-23(16)19(27)24(17)28-15-8-6-4-2-3-5-7-9-15/h15-17H,2-13H2,1H3,(H,21,25)(H,22,26)
InChIKeyHWHCALVJQQDWLV-UHFFFAOYSA-N
XLogP2.25
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123493107
[(2S,5R)-2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 90422782
[2-[(2-aminocyclopentyl)oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123658928
[(2S,5R)-2-[(cyclopropanecarbonylamino)carbamoyl]-4,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90422419
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 123192557
[(2S,5R)-2-[[(2,2-dimethylcyclopropanecarbonyl)amino]carbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422285
[(2S,5R)-2-(methylaminocarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90422717
(2S,5R)-2-(2-hydroxyacetyl)-6-phenylmethoxyspiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-7-one
CID 139359935
[(2S,5R)-7-oxo-2-(piperidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423289
[(2S,5R)-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,3'-oxetane]-6-yl] hydrogen sulfate
CID 90423278
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070
[2-[[(1-methylpyrrolidine-2-carbonyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90221112

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide?
The IUPAC name of N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide (CID 166696298) is N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide.
What is the SMILES notation for N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide?
The canonical SMILES for N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide is CC(=O)NNC(=O)C1CC2(CC2)C2CN1C(=O)N2OC1CCCCCCCC1.
What is the InChIKey of N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide?
The InChIKey is HWHCALVJQQDWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-14(25)21-22-18(26)16-12-20(10-11-20)17-13-23(16)19(27)24(17)28-15-8-6-4-2-3-5-7-9-15/h15-17H,2-13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide?
N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide has a molecular weight of 392.50 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-6-cyclononyloxy-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-2-carbohydrazide is sourced from PubChem (CID 166696298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).