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

C20H23NO6 — CID 146406571

IUPAC4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCO)ccc1-2
InChIInChI=1S/C20H23NO6/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)21-5-4-14-8-15(27-12-22)2-3-17(14)20(13)21/h2-3,8-9,16,22H,4-7,10-12H2,1H3/t16-/m0/s1
InChIKeySJHORKIRZWCJJI-INIZCTEOSA-N
MW373.41 g/mol
LogP1.50
Rot. Bonds5

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

4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 146406571) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID146406571
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCO)ccc1-2
InChIInChI=1S/C20H23NO6/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)21-5-4-14-8-15(27-12-22)2-3-17(14)20(13)21/h2-3,8-9,16,22H,4-7,10-12H2,1H3/t16-/m0/s1
InChIKeySJHORKIRZWCJJI-INIZCTEOSA-N
XLogP1.50
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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-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-pyridin-4-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641870
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
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]-1-methyl-9-(1H-pyrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one;propane
CID 161359999
9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650348
1-methyl-4-(oxolan-2-ylmethoxy)-9-(pyridin-2-ylmethoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641939
9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932
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
2-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(2-methoxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 71616974

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 146406571) is 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is Cc1c2n(c(OC[C@@H]3COCCO3)cc1=O)CCc1cc(OCO)ccc1-2.
What is the InChIKey of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is SJHORKIRZWCJJI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13-18(23)9-19(26-11-16-10-24-6-7-25-16)21-5-4-14-8-15(27-12-22)2-3-17(14)20(13)21/h2-3,8-9,16,22H,4-7,10-12H2,1H3/t16-/m0/s1.
What are the key properties of 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 373.41 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 146406571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).