methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate

C24H28N2O6 — CID 122642064

IUPACmethyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc3c(c2)CCn2c(OC[C@@H]4COCCO4)cc(=O)c(C)c2-3)C1
InChIInChI=1S/C24H28N2O6/c1-15-21(27)10-22(32-14-19-13-30-7-8-31-19)26-6-5-16-9-18(3-4-20(16)23(15)26)25-11-17(12-25)24(28)29-2/h3-4,9-10,17,19H,5-8,11-14H2,1-2H3/t19-/m0/s1
InChIKeyWRNNZCJOJKNVSN-IBGZPJMESA-N
MW440.50 g/mol
LogP1.78
Rot. Bonds5

About methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate

methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate (PubChem CID 122642064) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate
PubChem CID122642064
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2ccc3c(c2)CCn2c(OC[C@@H]4COCCO4)cc(=O)c(C)c2-3)C1
InChIInChI=1S/C24H28N2O6/c1-15-21(27)10-22(32-14-19-13-30-7-8-31-19)26-6-5-16-9-18(3-4-20(16)23(15)26)25-11-17(12-25)24(28)29-2/h3-4,9-10,17,19H,5-8,11-14H2,1-2H3/t19-/m0/s1
InChIKeyWRNNZCJOJKNVSN-IBGZPJMESA-N
XLogP1.78
TPSA79.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate with MolForge

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Related Compounds

9-(3,3-difluoropyrrolidin-1-yl)-4-(1,4-dioxan-2-ylmethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 155017407
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146406571
4-(1,4-dioxan-2-ylmethoxy)-9-ethoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172990
9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 170067506
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641870
4-chloro-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one;4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-9-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-2-one
CID 161345212
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
4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172906
9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650348
9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145173036
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932
1-methyl-4-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641939

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate?
The IUPAC name of 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) is methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate is COC(=O)C1CN(c2ccc3c(c2)CCn2c(OC[C@@H]4COCCO4)cc(=O)c(C)c2-3)C1.
What is the InChIKey of methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate?
The InChIKey is WRNNZCJOJKNVSN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O6/c1-15-21(27)10-22(32-14-19-13-30-7-8-31-19)26-6-5-16-9-18(3-4-20(16)23(15)26)25-11-17(12-25)24(28)29-2/h3-4,9-10,17,19H,5-8,11-14H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate?
methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate has a molecular weight of 440.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-2-oxo-6,7-dihydrobenzo[a]quinolizin-9-yl]azetidine-3-carboxylate is sourced from PubChem (CID 122642064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).