12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one

C17H19NO4 — CID 11278019

IUPAC12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
SMILESCC(=O)CC12C(=O)CCCN1CCc1cc3c(cc12)OCO3
InChIInChI=1S/C17H19NO4/c1-11(19)9-17-13-8-15-14(21-10-22-15)7-12(13)4-6-18(17)5-2-3-16(17)20/h7-8H,2-6,9-10H2,1H3
InChIKeyYVYOUPMUVPYXFD-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.81
Rot. Bonds2

About 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one

12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one (PubChem CID 11278019) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one.

Molecular Properties

Compound Name12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
PubChem CID11278019
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one
SMILESCC(=O)CC12C(=O)CCCN1CCc1cc3c(cc12)OCO3
InChIInChI=1S/C17H19NO4/c1-11(19)9-17-13-8-15-14(21-10-22-15)7-12(13)4-6-18(17)5-2-3-16(17)20/h7-8H,2-6,9-10H2,1H3
InChIKeyYVYOUPMUVPYXFD-UHFFFAOYSA-N
XLogP1.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one with MolForge

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Related Compounds

(10bR)-8,9-dimethoxy-10b-(3-oxobutyl)-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinolin-1-one
CID 54672595
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
CID 110409632
(4-methoxy-6'-methyl-3-oxospiro[1H-indene-2,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-5-yl) acetate
CID 629720
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
(1R,19R)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-19-ol
CID 102151805
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617
[(1S,20R)-15-methylsulfanyl-14-oxo-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15-tetraen-20-yl] acetate
CID 11003593
(5R,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
CID 10948569
[(2S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl] (2S)-2,4-dihydroxy-2,4-dimethylpentanoate
CID 71163476
N-(2-methoxyethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616139
(1S)-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,16,18-pentaene
CID 102318517
(1S,13S)-14,15-dimethoxy-20-methyl-5,7-dioxa-20-azapentacyclo[11.4.3.01,13.02,10.04,8]icosa-2,4(8),9,14-tetraen-16-one
CID 44584410

Frequently Asked Questions

What is the IUPAC name of 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one?
The IUPAC name of 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one (CID 11278019) is 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one.
What is the SMILES notation for 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one?
The canonical SMILES for 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one is CC(=O)CC12C(=O)CCCN1CCc1cc3c(cc12)OCO3.
What is the InChIKey of 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one?
The InChIKey is YVYOUPMUVPYXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-11(19)9-17-13-8-15-14(21-10-22-15)7-12(13)4-6-18(17)5-2-3-16(17)20/h7-8H,2-6,9-10H2,1H3.
What are the key properties of 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one?
12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one has a molecular weight of 301.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12b-(2-oxopropyl)-3,4,6,7-tetrahydro-2H-[1,3]benzodioxolo[6,5-a]quinolizin-1-one is sourced from PubChem (CID 11278019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).