3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one

C21H27ClN2O3 — CID 142344296

IUPAC3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(N)cn21
InChIInChI=1S/C21H27ClN2O3/c1-3-4-6-15-9-14-10-21(27-8-5-7-26-2)17(22)11-16(14)19-12-20(25)18(23)13-24(15)19/h10-13,15H,3-9,23H2,1-2H3
InChIKeyFDJRJRMUWJEVJE-UHFFFAOYSA-N
MW390.91 g/mol
LogP4.45
Rot. Bonds8

About 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one

3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 142344296) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

Compound Name3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
PubChem CID142344296
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
SMILESCCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(N)cn21
InChIInChI=1S/C21H27ClN2O3/c1-3-4-6-15-9-14-10-21(27-8-5-7-26-2)17(22)11-16(14)19-12-20(25)18(23)13-24(15)19/h10-13,15H,3-9,23H2,1-2H3
InChIKeyFDJRJRMUWJEVJE-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146180864
6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 146180915
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301642
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-3-pyrimidin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 139462475
(6R)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-chloro-9-(2-methoxyethoxy)-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 158351498
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
6-ethyl-10-methoxy-9-(3-methoxypropoxy)-3-(methylaminomethyl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 118514449
6-ethyl-3-(hydroxymethyl)-10-methoxy-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 118514440
(E)-[amino-[[10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carbonyl]amino]methylidene]-hydrazinylazanium
CID 144959402
N-[6-tert-butyl-10-chloro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 139462385
9-butoxy-6-tert-butyl-10-chloro-3-pyridin-2-yl-6,7-dihydrobenzo[a]quinolizin-2-one
CID 162003801

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
The IUPAC name of 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 142344296) is 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one.
What is the SMILES notation for 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
The canonical SMILES for 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is CCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=O)c(N)cn21.
What is the InChIKey of 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
The InChIKey is FDJRJRMUWJEVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-3-4-6-15-9-14-10-21(27-8-5-7-26-2)17(22)11-16(14)19-12-20(25)18(23)13-24(15)19/h10-13,15H,3-9,23H2,1-2H3.
What are the key properties of 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one?
3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 390.91 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 142344296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).