9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

C23H30N2O4 — CID 122650348

IUPAC9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCOc1ccc2c(c1)CCn1c(NC[C@@H]3COCCO3)cc(=O)c(C)c1-2
InChIInChI=1S/C23H30N2O4/c1-3-4-9-28-18-5-6-20-17(12-18)7-8-25-22(13-21(26)16(2)23(20)25)24-14-19-15-27-10-11-29-19/h5-6,12-13,19,24H,3-4,7-11,14-15H2,1-2H3/t19-/m1/s1
InChIKeyYGTXDFYPBISHGA-LJQANCHMSA-N
MW398.50 g/mol
LogP3.39
Rot. Bonds7

About 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one

9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 122650348) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID122650348
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCOc1ccc2c(c1)CCn1c(NC[C@@H]3COCCO3)cc(=O)c(C)c1-2
InChIInChI=1S/C23H30N2O4/c1-3-4-9-28-18-5-6-20-17(12-18)7-8-25-22(13-21(26)16(2)23(20)25)24-14-19-15-27-10-11-29-19/h5-6,12-13,19,24H,3-4,7-11,14-15H2,1-2H3/t19-/m1/s1
InChIKeyYGTXDFYPBISHGA-LJQANCHMSA-N
XLogP3.39
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-(2,2-difluoroethoxy)-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641932
4-(1,4-dioxan-2-ylmethoxy)-9-ethoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 145172990
4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1,9-dimethyl-6,7-dihydrobenzo[a]quinolizin-2-one;N-[[(2R)-1,4-dioxan-2-yl]methyl]-1,9-dimethyl-2-phenylmethoxy-6,7-dihydrobenzo[a]quinolizin-4-imine
CID 162102008
4-[[(2S)-1,4-dioxan-2-yl]methoxy]-9-(hydroxymethoxy)-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146406571
9-(chloromethoxy)-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 170067506
9-(2,2-difluoroethoxy)-4-(1,4-dioxan-2-ylmethylamino)-8-methoxy-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122641877
9-hydroxy-1-methyl-4-(oxan-2-ylmethylamino)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 122650468
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one (CID 122650348) is 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is CCCCOc1ccc2c(c1)CCn1c(NC[C@@H]3COCCO3)cc(=O)c(C)c1-2.
What is the InChIKey of 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is YGTXDFYPBISHGA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-3-4-9-28-18-5-6-20-17(12-18)7-8-25-22(13-21(26)16(2)23(20)25)24-14-19-15-27-10-11-29-19/h5-6,12-13,19,24H,3-4,7-11,14-15H2,1-2H3/t19-/m1/s1.
What are the key properties of 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one?
9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 398.50 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butoxy-4-[[(2R)-1,4-dioxan-2-yl]methylamino]-1-methyl-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 122650348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).