(1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde

C15H20N2O2 — CID 91748400

IUPAC(1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde
SMILESC=CC[C@H]1[C@H]2C[C@@H](CN3C=CC(=O)C[C@H]23)CN1C=O
InChIInChI=1S/C15H20N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,4-5,10-11,13-15H,1,3,6-9H2/t11-,13+,14-,15+/m0/s1
InChIKeyWASGYVQSAZPDIT-PMOUVXMZSA-N
MW260.34 g/mol
LogP1.20
Rot. Bonds3

About (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde

(1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde (PubChem CID 91748400) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde.

Molecular Properties

Compound Name(1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde
PubChem CID91748400
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name(1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde
SMILESC=CC[C@H]1[C@H]2C[C@@H](CN3C=CC(=O)C[C@H]23)CN1C=O
InChIInChI=1S/C15H20N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,4-5,10-11,13-15H,1,3,6-9H2/t11-,13+,14-,15+/m0/s1
InChIKeyWASGYVQSAZPDIT-PMOUVXMZSA-N
XLogP1.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde?
The IUPAC name of (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde (CID 91748400) is (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde.
What is the SMILES notation for (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde?
The canonical SMILES for (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde is C=CC[C@H]1[C@H]2C[C@@H](CN3C=CC(=O)C[C@H]23)CN1C=O.
What is the InChIKey of (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde?
The InChIKey is WASGYVQSAZPDIT-PMOUVXMZSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,4-5,10-11,13-15H,1,3,6-9H2/t11-,13+,14-,15+/m0/s1.
What are the key properties of (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde?
(1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde has a molecular weight of 260.34 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde is sourced from PubChem (CID 91748400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).