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

C15H22N2O2 — CID 91747730

IUPAC(1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde
SMILESC=CCC1[C@H]2C[C@H](CN1C=O)CN1CCC(=O)CC21
InChIInChI=1S/C15H22N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,10-11,13-15H,1,3-9H2/t11-,13+,14?,15?/m0/s1
InChIKeyUUCCIWFXLFBXOP-MWTAGDMHSA-N
MW262.35 g/mol
LogP1.07
Rot. Bonds3

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

(1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde (PubChem CID 91747730) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde.

Molecular Properties

Compound Name(1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde
PubChem CID91747730
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name(1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde
SMILESC=CCC1[C@H]2C[C@H](CN1C=O)CN1CCC(=O)CC21
InChIInChI=1S/C15H22N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,10-11,13-15H,1,3-9H2/t11-,13+,14?,15?/m0/s1
InChIKeyUUCCIWFXLFBXOP-MWTAGDMHSA-N
XLogP1.07
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.07
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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Related Compounds

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Tetrahydrorhombifoline
CID 15511175
1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, decahydro-4-(2-propenyl)-, [1S-(1alpha,4alpha,5alpha,11aalpha)]-
CID 521564
11-But-3-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 73196906
Isoangustifoline
CID 91747229
(2R,10S)-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 102004777
N-Formylalbine
CID 91748400
(1R,2R,9R,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde
CID 15939879
methyl (1R,2R,9R,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
CID 15939880
ethyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
CID 15939881
(1S,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-5-en-8-one
CID 101219424
methyl (1S,2R,9S,10S)-6-oxo-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
CID 101638794

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde?
The IUPAC name of (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde (CID 91747730) is (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde.
What is the SMILES notation for (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde?
The canonical SMILES for (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde is C=CCC1[C@H]2C[C@H](CN1C=O)CN1CCC(=O)CC21.
What is the InChIKey of (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde?
The InChIKey is UUCCIWFXLFBXOP-MWTAGDMHSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,10-11,13-15H,1,3-9H2/t11-,13+,14?,15?/m0/s1.
What are the key properties of (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde?
(1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde has a molecular weight of 262.35 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbaldehyde is sourced from PubChem (CID 91747730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).