[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

C15H16N4O7S — CID 90423088

IUPAC[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CC1
InChIInChI=1S/C15H16N4O7S/c20-13(8-5-6-8)16-17-14(21)12-10-4-2-1-3-9(10)11-7-18(12)15(22)19(11)26-27(23,24)25/h1-4,8,11-12H,5-7H2,(H,16,20)(H,17,21)(H,23,24,25)/t11-,12-/m0/s1
InChIKeyMYLVYUJCHVYRGX-RYUDHWBXSA-N
MW396.38 g/mol
LogP-0.19
Rot. Bonds4

About [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate

[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate (PubChem CID 90423088) has the molecular formula C15H16N4O7S and a molecular weight of 396.38 g/mol. Its IUPAC name is [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
PubChem CID90423088
Molecular FormulaC15H16N4O7S
Molecular Weight396.38 g/mol
Exact Mass396.07
IUPAC Name[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
SMILESO=C(NNC(=O)[C@@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CC1
InChIInChI=1S/C15H16N4O7S/c20-13(8-5-6-8)16-17-14(21)12-10-4-2-1-3-9(10)11-7-18(12)15(22)19(11)26-27(23,24)25/h1-4,8,11-12H,5-7H2,(H,16,20)(H,17,21)(H,23,24,25)/t11-,12-/m0/s1
InChIKeyMYLVYUJCHVYRGX-RYUDHWBXSA-N
XLogP-0.19
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate.
What is the SMILES notation for [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The canonical SMILES for [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is O=C(NNC(=O)[C@@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)O)C1CC1.
What is the InChIKey of [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
The InChIKey is MYLVYUJCHVYRGX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16N4O7S/c20-13(8-5-6-8)16-17-14(21)12-10-4-2-1-3-9(10)11-7-18(12)15(22)19(11)26-27(23,24)25/h1-4,8,11-12H,5-7H2,(H,16,20)(H,17,21)(H,23,24,25)/t11-,12-/m0/s1.
What are the key properties of [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate?
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate has a molecular weight of 396.38 g/mol, XLogP of -0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate is sourced from PubChem (CID 90423088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).