[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

C17H22N4O7S — CID 123412641

IUPAC[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESO=C(NOCC1CCCCN1)C1c2ccccc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H22N4O7S/c22-16(19-27-10-11-5-3-4-8-18-11)15-13-7-2-1-6-12(13)14-9-20(15)17(23)21(14)28-29(24,25)26/h1-2,6-7,11,14-15,18H,3-5,8-10H2,(H,19,22)(H,24,25,26)
InChIKeyAVJVUDZRWRODEI-UHFFFAOYSA-N
MW426.45 g/mol
LogP0.44
Rot. Bonds6

About [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (PubChem CID 123412641) has the molecular formula C17H22N4O7S and a molecular weight of 426.45 g/mol. Its IUPAC name is [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
PubChem CID123412641
Molecular FormulaC17H22N4O7S
Molecular Weight426.45 g/mol
Exact Mass426.12
IUPAC Name[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESO=C(NOCC1CCCCN1)C1c2ccccc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H22N4O7S/c22-16(19-27-10-11-5-3-4-8-18-11)15-13-7-2-1-6-12(13)14-9-20(15)17(23)21(14)28-29(24,25)26/h1-2,6-7,11,14-15,18H,3-5,8-10H2,(H,19,22)(H,24,25,26)
InChIKeyAVJVUDZRWRODEI-UHFFFAOYSA-N
XLogP0.44
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate with MolForge

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Related Compounds

[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 150771071
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 90423088
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methoxycarbamoyl]-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl] hydrogen sulfate
CID 148647921
[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
sodium [(2S,5R)-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 73386860
(2S)-2-fluoro-2-[[(2S,5R)-3-methyl-7-oxo-2-[[(2S)-pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]acetic acid
CID 134352824
6-hydroxy-7-oxo-N-[[(2S)-piperidin-2-yl]methoxy]-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 166868058
sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
CID 172778910
[(7S)-7-[3-(methylamino)propoxycarbamoyl]-9-oxo-5-oxa-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 144703291
[2-[[(2S,4S)-4-methylpyrrolidin-2-yl]methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 166047262
[(2S)-7-oxo-2-[[(2-piperidin-2-ylacetyl)amino]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90228580
[(1R,7S)-5-methyl-7-[2-(methylamino)ethoxycarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 78426450

Frequently Asked Questions

What is the IUPAC name of [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The IUPAC name of [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (CID 123412641) is [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.
What is the SMILES notation for [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The canonical SMILES for [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is O=C(NOCC1CCCCN1)C1c2ccccc2C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The InChIKey is AVJVUDZRWRODEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7S/c22-16(19-27-10-11-5-3-4-8-18-11)15-13-7-2-1-6-12(13)14-9-20(15)17(23)21(14)28-29(24,25)26/h1-2,6-7,11,14-15,18H,3-5,8-10H2,(H,19,22)(H,24,25,26).
What are the key properties of [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate has a molecular weight of 426.45 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is sourced from PubChem (CID 123412641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).