2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one

C25H33NO5 — CID 118610045

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCCc1c(OC[C@@H]2COCCO2)cc(=O)n2c1-c1ccc(CCC(C)OC)cc1CC2
InChIInChI=1S/C25H33NO5/c1-4-21-23(31-16-20-15-29-11-12-30-20)14-24(27)26-10-9-19-13-18(6-5-17(2)28-3)7-8-22(19)25(21)26/h7-8,13-14,17,20H,4-6,9-12,15-16H2,1-3H3/t17?,20-/m0/s1
InChIKeyYZRZWVLESXKLBW-OZBJMMHXSA-N
MW427.54 g/mol
LogP3.40
Rot. Bonds8

About 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one

2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 118610045) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID118610045
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCCc1c(OC[C@@H]2COCCO2)cc(=O)n2c1-c1ccc(CCC(C)OC)cc1CC2
InChIInChI=1S/C25H33NO5/c1-4-21-23(31-16-20-15-29-11-12-30-20)14-24(27)26-10-9-19-13-18(6-5-17(2)28-3)7-8-22(19)25(21)26/h7-8,13-14,17,20H,4-6,9-12,15-16H2,1-3H3/t17?,20-/m0/s1
InChIKeyYZRZWVLESXKLBW-OZBJMMHXSA-N
XLogP3.40
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one with MolForge

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Related Compounds

2-(1,4-dioxan-2-ylmethoxy)-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118609950
9-[(2,2-difluorocyclopropyl)methoxy]-2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 118615158
[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-10-methoxy-1-methyl-4-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]methanesulfonic acid
CID 162768829
4-(1,4-dioxan-2-ylmethoxy)-9-ethoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172990
2-[2-[(2S)-1,4-dioxan-2-yl]ethoxy]-9-(3-methoxypropyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 163553752
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146406571
9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 170067506
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypentyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(3-hydroxypent-1-ynyl)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one;[2-[[(2S)-1,4-dioxan-2-yl]methoxy]-4-oxo-6,7-dihydropyrimido[6,1-a]isoquinolin-9-yl] trifluoromethanesulfonate
CID 159268667
methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate
CID 122642064
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641870
9-benzyl-1-ethyl-N-(oxolan-2-ylmethyl)-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-imine
CID 145173027
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane
CID 161359999

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one (CID 118610045) is 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one is CCc1c(OC[C@@H]2COCCO2)cc(=O)n2c1-c1ccc(CCC(C)OC)cc1CC2.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is YZRZWVLESXKLBW-OZBJMMHXSA-N. The full InChI is InChI=1S/C25H33NO5/c1-4-21-23(31-16-20-15-29-11-12-30-20)14-24(27)26-10-9-19-13-18(6-5-17(2)28-3)7-8-22(19)25(21)26/h7-8,13-14,17,20H,4-6,9-12,15-16H2,1-3H3/t17?,20-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one?
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 427.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-ethyl-9-(3-methoxybutyl)-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 118610045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).