6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C22H27ClN2O5 — CID 146180915

IUPAC6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=NO)c(C(=O)O)cn21
InChIInChI=1S/C22H27ClN2O5/c1-3-4-6-15-9-14-10-21(30-8-5-7-29-2)18(23)11-16(14)20-12-19(24-28)17(22(26)27)13-25(15)20/h10-13,15,28H,3-9H2,1-2H3,(H,26,27)
InChIKeySSQNIEUMRDCTNL-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.50
Rot. Bonds9

About 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 146180915) has the molecular formula C22H27ClN2O5 and a molecular weight of 434.92 g/mol. Its IUPAC name is 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID146180915
Molecular FormulaC22H27ClN2O5
Molecular Weight434.92 g/mol
Exact Mass434.16
IUPAC Name6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=NO)c(C(=O)O)cn21
InChIInChI=1S/C22H27ClN2O5/c1-3-4-6-15-9-14-10-21(30-8-5-7-29-2)18(23)11-16(14)20-12-19(24-28)17(22(26)27)13-25(15)20/h10-13,15,28H,3-9H2,1-2H3,(H,26,27)
InChIKeySSQNIEUMRDCTNL-UHFFFAOYSA-N
XLogP4.50
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 157392164
3-amino-6-butyl-10-chloro-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 142344296
(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
6-butyl-10-chloro-9-(3-methoxypropoxy)-3-(5-oxo-1H-tetrazol-4-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
CID 146180864
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 123517560
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 10-chloro-9-(2-methoxyethoxy)-6-(methylsulfanylmethyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301642
(6S)-10-chloro-6-deuterio-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylic acid
CID 140879824
18-butyl-6-(methoxymethyl)-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylic acid
CID 142344173
(6R)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 134223959
(6S)-6-tert-butyl-10-chloro-1-fluoro-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;sulfane
CID 158770990

Frequently Asked Questions

What is the IUPAC name of 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 146180915) is 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is CCCCC1Cc2cc(OCCCOC)c(Cl)cc2-c2cc(=NO)c(C(=O)O)cn21.
What is the InChIKey of 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is SSQNIEUMRDCTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O5/c1-3-4-6-15-9-14-10-21(30-8-5-7-29-2)18(23)11-16(14)20-12-19(24-28)17(22(26)27)13-25(15)20/h10-13,15,28H,3-9H2,1-2H3,(H,26,27).
What are the key properties of 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 434.92 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-10-chloro-2-hydroxyimino-9-(3-methoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 146180915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).