4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C25H34N2O5 — CID 145172906

IUPAC4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N3CC(C(C)(C)O)C3)ccc1-2)OC
InChIInChI=1S/C25H34N2O5/c1-16-22(28)11-23(32-15-20(31-5)14-30-4)27-9-8-17-10-19(6-7-21(17)24(16)27)26-12-18(13-26)25(2,3)29/h6-7,10-11,18,20,29H,8-9,12-15H2,1-5H3/t20-/m0/s1
InChIKeyAIGSCVPILMKILA-FQEVSTJZSA-N
MW442.56 g/mol
LogP2.63
Rot. Bonds8

About 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 145172906) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID145172906
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N3CC(C(C)(C)O)C3)ccc1-2)OC
InChIInChI=1S/C25H34N2O5/c1-16-22(28)11-23(32-15-20(31-5)14-30-4)27-9-8-17-10-19(6-7-21(17)24(16)27)26-12-18(13-26)25(2,3)29/h6-7,10-11,18,20,29H,8-9,12-15H2,1-5H3/t20-/m0/s1
InChIKeyAIGSCVPILMKILA-FQEVSTJZSA-N
XLogP2.63
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 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) is 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is COC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N3CC(C(C)(C)O)C3)ccc1-2)OC.
What is the InChIKey of 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is AIGSCVPILMKILA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16-22(28)11-23(32-15-20(31-5)14-30-4)27-9-8-17-10-19(6-7-21(17)24(16)27)26-12-18(13-26)25(2,3)29/h6-7,10-11,18,20,29H,8-9,12-15H2,1-5H3/t20-/m0/s1.
What are the key properties of 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 442.56 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2,3-dimethoxypropoxy]-9-[3-(2-hydroxypropan-2-yl)azetidin-1-yl]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 145172906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).