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

C22H28N2O4 — CID 145173036

IUPAC9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N3CCC3)ccc1-2)OC
InChIInChI=1S/C22H28N2O4/c1-15-20(25)12-21(28-14-18(27-3)13-26-2)24-10-7-16-11-17(23-8-4-9-23)5-6-19(16)22(15)24/h5-6,11-12,18H,4,7-10,13-14H2,1-3H3/t18-/m0/s1
InChIKeyASBSWOODLCIAFL-SFHVURJKSA-N
MW384.48 g/mol
LogP2.63
Rot. Bonds7

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

9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 145173036) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID145173036
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCOC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N3CCC3)ccc1-2)OC
InChIInChI=1S/C22H28N2O4/c1-15-20(25)12-21(28-14-18(27-3)13-26-2)24-10-7-16-11-17(23-8-4-9-23)5-6-19(16)22(15)24/h5-6,11-12,18H,4,7-10,13-14H2,1-3H3/t18-/m0/s1
InChIKeyASBSWOODLCIAFL-SFHVURJKSA-N
XLogP2.63
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 145173036) is 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is COC[C@@H](COc1cc(=O)c(C)c2n1CCc1cc(N3CCC3)ccc1-2)OC.
What is the InChIKey of 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is ASBSWOODLCIAFL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15-20(25)12-21(28-14-18(27-3)13-26-2)24-10-7-16-11-17(23-8-4-9-23)5-6-19(16)22(15)24/h5-6,11-12,18H,4,7-10,13-14H2,1-3H3/t18-/m0/s1.
What are the key properties of 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 384.48 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-1-yl)-4-[(2S)-2,3-dimethoxypropoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 145173036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).