(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

C15H19N5O6S — CID 67121405

IUPAC(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C15H19N5O6S/c21-14-13-11(20(14)27(23,24)25)3-4-19(13)15(22)17-10-1-2-12(16-9-10)18-5-7-26-8-6-18/h1-2,9,11,13H,3-8H2,(H,17,22)(H,23,24,25)/t11-,13+/m1/s1
InChIKeyGUUXBAPPGFJJTP-YPMHNXCESA-N
MW397.41 g/mol
LogP-0.46
Rot. Bonds3

About (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid

(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (PubChem CID 67121405) has the molecular formula C15H19N5O6S and a molecular weight of 397.41 g/mol. Its IUPAC name is (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.

Molecular Properties

Compound Name(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
PubChem CID67121405
Molecular FormulaC15H19N5O6S
Molecular Weight397.41 g/mol
Exact Mass397.11
IUPAC Name(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid
SMILESO=C(Nc1ccc(N2CCOCC2)nc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O
InChIInChI=1S/C15H19N5O6S/c21-14-13-11(20(14)27(23,24)25)3-4-19(13)15(22)17-10-1-2-12(16-9-10)18-5-7-26-8-6-18/h1-2,9,11,13H,3-8H2,(H,17,22)(H,23,24,25)/t11-,13+/m1/s1
InChIKeyGUUXBAPPGFJJTP-YPMHNXCESA-N
XLogP-0.46
TPSA132.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The IUPAC name of (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid (CID 67121405) is (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid.
What is the SMILES notation for (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The canonical SMILES for (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is O=C(Nc1ccc(N2CCOCC2)nc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O.
What is the InChIKey of (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
The InChIKey is GUUXBAPPGFJJTP-YPMHNXCESA-N. The full InChI is InChI=1S/C15H19N5O6S/c21-14-13-11(20(14)27(23,24)25)3-4-19(13)15(22)17-10-1-2-12(16-9-10)18-5-7-26-8-6-18/h1-2,9,11,13H,3-8H2,(H,17,22)(H,23,24,25)/t11-,13+/m1/s1.
What are the key properties of (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid?
(1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid has a molecular weight of 397.41 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-[(6-morpholin-4-yl-3-pyridinyl)carbamoyl]-7-oxo-2,6-diazabicyclo[3.2.0]heptane-6-sulfonic acid is sourced from PubChem (CID 67121405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).