1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone

C21H31N3O — CID 162820520

IUPAC1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=CC[C@H]1C2C[C@H]3CN1[C@H]1CCC[C@H]3N1[C@H]2C1=CN(C(C)=O)CCC1
InChIInChI=1S/C21H31N3O/c1-3-6-19-17-11-16-13-23(19)20-9-4-8-18(16)24(20)21(17)15-7-5-10-22(12-15)14(2)25/h3,12,16-21H,1,4-11,13H2,2H3/t16-,17?,18+,19-,20+,21-/m0/s1
InChIKeyXJAWEKIWBWLVGN-OMDWDDMRSA-N
MW341.50 g/mol
LogP2.97
Rot. Bonds3

About 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone

1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 162820520) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID162820520
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC Name1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone
SMILESC=CC[C@H]1C2C[C@H]3CN1[C@H]1CCC[C@H]3N1[C@H]2C1=CN(C(C)=O)CCC1
InChIInChI=1S/C21H31N3O/c1-3-6-19-17-11-16-13-23(19)20-9-4-8-18(16)24(20)21(17)15-7-5-10-22(12-15)14(2)25/h3,12,16-21H,1,4-11,13H2,2H3/t16-,17?,18+,19-,20+,21-/m0/s1
InChIKeyXJAWEKIWBWLVGN-OMDWDDMRSA-N
XLogP2.97
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[5-(11-methyl-10-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 162855338
1-[5-(1-methylpiperidin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 11218329
1-[5-(2,3,4,5-tetrahydropyridin-2-yl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 91747724
1-[2-[2-(bromomethyl)cyclopropyl]pyrrolidin-1-yl]ethanone
CID 130138354
(3R)-1-methyl-3-prop-2-enylpyrrolidin-2-one
CID 129366009
1-[(2S)-2-prop-2-enylpiperidin-1-yl]ethanone
CID 93476405
1-(2-prop-2-enylpiperidin-1-yl)ethanone
CID 11116438
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
4,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 139537113
1-[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 7107075
(2S,3aS,6aS)-1-acetyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 88664805
1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-3-methylbut-2-en-1-one
CID 130160646

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone (CID 162820520) is 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone is C=CC[C@H]1C2C[C@H]3CN1[C@H]1CCC[C@H]3N1[C@H]2C1=CN(C(C)=O)CCC1.
What is the InChIKey of 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is XJAWEKIWBWLVGN-OMDWDDMRSA-N. The full InChI is InChI=1S/C21H31N3O/c1-3-6-19-17-11-16-13-23(19)20-9-4-8-18(16)24(20)21(17)15-7-5-10-22(12-15)14(2)25/h3,12,16-21H,1,4-11,13H2,2H3/t16-,17?,18+,19-,20+,21-/m0/s1.
What are the key properties of 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 341.50 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2R,6R,8R,9R,11S,13S)-13-prop-2-enyl-1,7-diazatetracyclo[7.3.1.02,7.06,11]tridecan-8-yl]-3,4-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 162820520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).