2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one

C20H24N2O5 — CID 118610020

IUPAC2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCOc1cc2c(cc1O)-c1c(C)c(NCC3COCCO3)cc(=O)n1CC2
InChIInChI=1S/C20H24N2O5/c1-12-16(21-10-14-11-26-5-6-27-14)9-19(24)22-4-3-13-7-18(25-2)17(23)8-15(13)20(12)22/h7-9,14,21,23H,3-6,10-11H2,1-2H3
InChIKeyDKJDYFDWVWRUSV-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.92
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one

2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one (PubChem CID 118610020) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
PubChem CID118610020
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one
SMILESCOc1cc2c(cc1O)-c1c(C)c(NCC3COCCO3)cc(=O)n1CC2
InChIInChI=1S/C20H24N2O5/c1-12-16(21-10-14-11-26-5-6-27-14)9-19(24)22-4-3-13-7-18(25-2)17(23)8-15(13)20(12)22/h7-9,14,21,23H,3-6,10-11H2,1-2H3
InChIKeyDKJDYFDWVWRUSV-UHFFFAOYSA-N
XLogP1.92
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one (CID 118610020) is 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one is COc1cc2c(cc1O)-c1c(C)c(NCC3COCCO3)cc(=O)n1CC2.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
The InChIKey is DKJDYFDWVWRUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-12-16(21-10-14-11-26-5-6-27-14)9-19(24)22-4-3-13-7-18(25-2)17(23)8-15(13)20(12)22/h7-9,14,21,23H,3-6,10-11H2,1-2H3.
What are the key properties of 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one?
2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one has a molecular weight of 372.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylamino)-10-hydroxy-9-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-4-one is sourced from PubChem (CID 118610020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).