1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one

C15H20N2O — CID 70597701

IUPAC1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CCC2CC3CNC=C3C=C2N1
InChIInChI=1S/C15H20N2O/c1-2-3-15(18)13-5-4-10-6-11-8-16-9-12(11)7-14(10)17-13/h2,7,9-11,13,16-17H,1,3-6,8H2
InChIKeyWFGAXMSNXQNBFD-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.89
Rot. Bonds3

About 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one

1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one (PubChem CID 70597701) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one
PubChem CID70597701
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one
SMILESC=CCC(=O)C1CCC2CC3CNC=C3C=C2N1
InChIInChI=1S/C15H20N2O/c1-2-3-15(18)13-5-4-10-6-11-8-16-9-12(11)7-14(10)17-13/h2,7,9-11,13,16-17H,1,3-6,8H2
InChIKeyWFGAXMSNXQNBFD-UHFFFAOYSA-N
XLogP1.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,6,6a,10a,10b-hexahydro-1H-benzo[f]quinolin-2-one
CID 19707371
1-(4-Methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,12-tetraen-6-yl)ethanone
CID 20505399
1-(4-Methyl-4,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),12-trien-5-yl)ethanone
CID 20505420
3a,4,5,5a,6,9b-hexahydro-3H-cyclopenta[c]quinolin-4-ylmethanone;yttrium
CID 58772907
2,3,4,4a,6,6a,7,8-octahydro-1H-benzo[f]quinolin-5-one
CID 67436443
1-(1,5-Diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaen-11-yl)-2-methylpropan-1-one
CID 68126748
1-(1,5-Diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaen-11-yl)ethanone
CID 68127033
3,4,4a,5,6,6a-hexahydro-1H-benzo[f]quinolin-2-one
CID 70192241
2,3,4,4a,6,6a-hexahydro-1H-benzo[f]quinolin-5-one
CID 70255229
1-(4-Methyl-5,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1,3,9(16),12-tetraen-6-yl)ethanone
CID 70523941
1,2,3,4,4a,5a-Hexahydroindeno[1,2-b]pyridin-5-one
CID 70626456
Cyclopropyl(1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2,6,12(21),14,16-pentaen-11-yl)methanone
CID 70633013

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one?
The IUPAC name of 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one (CID 70597701) is 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one?
The canonical SMILES for 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one is C=CCC(=O)C1CCC2CC3CNC=C3C=C2N1.
What is the InChIKey of 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one?
The InChIKey is WFGAXMSNXQNBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-3-15(18)13-5-4-10-6-11-8-16-9-12(11)7-14(10)17-13/h2,7,9-11,13,16-17H,1,3-6,8H2.
What are the key properties of 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one?
1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one has a molecular weight of 244.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,4a,5,5a,6,7-octahydro-1H-pyrrolo[3,4-g]quinolin-2-yl)but-3-en-1-one is sourced from PubChem (CID 70597701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).