(3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone

C15H21N3O4 — CID 124631691

IUPAC(3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone
SMILESO=C1NCCCNC(=O)[C@H]2[C@@H]1C(=O)C(=O)N2C1CCCCC1
InChIInChI=1S/C15H21N3O4/c19-12-10-11(14(21)17-8-4-7-16-13(10)20)18(15(12)22)9-5-2-1-3-6-9/h9-11H,1-8H2,(H,16,20)(H,17,21)/t10-,11-/m1/s1
InChIKeyIZIUEOROSIHOFX-GHMZBOCLSA-N
MW307.35 g/mol
LogP-0.65
Rot. Bonds1

About (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone

(3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone (PubChem CID 124631691) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone.

Molecular Properties

Compound Name(3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone
PubChem CID124631691
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name(3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone
SMILESO=C1NCCCNC(=O)[C@H]2[C@@H]1C(=O)C(=O)N2C1CCCCC1
InChIInChI=1S/C15H21N3O4/c19-12-10-11(14(21)17-8-4-7-16-13(10)20)18(15(12)22)9-5-2-1-3-6-9/h9-11H,1-8H2,(H,16,20)(H,17,21)/t10-,11-/m1/s1
InChIKeyIZIUEOROSIHOFX-GHMZBOCLSA-N
XLogP-0.65
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone?
The IUPAC name of (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone (CID 124631691) is (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone.
What is the SMILES notation for (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone?
The canonical SMILES for (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone is O=C1NCCCNC(=O)[C@H]2[C@@H]1C(=O)C(=O)N2C1CCCCC1.
What is the InChIKey of (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone?
The InChIKey is IZIUEOROSIHOFX-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H21N3O4/c19-12-10-11(14(21)17-8-4-7-16-13(10)20)18(15(12)22)9-5-2-1-3-6-9/h9-11H,1-8H2,(H,16,20)(H,17,21)/t10-,11-/m1/s1.
What are the key properties of (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone?
(3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone has a molecular weight of 307.35 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,10aR)-1-cyclohexyl-5,6,7,8,9,10a-hexahydro-3aH-pyrrolo[2,3-g][1,5]diazonine-2,3,4,10-tetrone is sourced from PubChem (CID 124631691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).