10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C21H25ClN2O4 — CID 123517560

IUPAC10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES[H]/N=c1\cc2n(cc1C(=O)O)C(CC(C)C)Cc1cc(OCCOC)c(Cl)cc1-2
InChIInChI=1S/C21H25ClN2O4/c1-12(2)6-14-7-13-8-20(28-5-4-27-3)17(22)9-15(13)19-10-18(23)16(21(25)26)11-24(14)19/h8-12,14,23H,4-7H2,1-3H3,(H,25,26)/b23-18+
InChIKeyNZHLXCUPADQPIH-PTGBLXJZSA-N
MW404.89 g/mol
LogP4.15
Rot. Bonds7

About 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 123517560) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID123517560
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILES[H]/N=c1\cc2n(cc1C(=O)O)C(CC(C)C)Cc1cc(OCCOC)c(Cl)cc1-2
InChIInChI=1S/C21H25ClN2O4/c1-12(2)6-14-7-13-8-20(28-5-4-27-3)17(22)9-15(13)19-10-18(23)16(21(25)26)11-24(14)19/h8-12,14,23H,4-7H2,1-3H3,(H,25,26)/b23-18+
InChIKeyNZHLXCUPADQPIH-PTGBLXJZSA-N
XLogP4.15
TPSA84.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
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
(6R)-10-chloro-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261887
(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
(6S)-10-chloro-9-(3-hydroxypropoxy)-6-(1-methoxy-2-methylpropan-2-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 130195045
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
(7S)-2-chloro-3-(3-methoxypropoxy)-11-oxo-7-propan-2-yl-6,7-dihydropyrido[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 139581881
9-butoxy-6-tert-butyl-10-chloro-2-hydroxyimino-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 157392164
(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
6-tert-butyl-10-chloro-1-isocyano-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 140879827

Frequently Asked Questions

What is the IUPAC name of 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 123517560) is 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is [H]/N=c1\cc2n(cc1C(=O)O)C(CC(C)C)Cc1cc(OCCOC)c(Cl)cc1-2.
What is the InChIKey of 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is NZHLXCUPADQPIH-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-12(2)6-14-7-13-8-20(28-5-4-27-3)17(22)9-15(13)19-10-18(23)16(21(25)26)11-24(14)19/h8-12,14,23H,4-7H2,1-3H3,(H,25,26)/b23-18+.
What are the key properties of 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 404.89 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-2-imino-9-(2-methoxyethoxy)-6-(2-methylpropyl)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 123517560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).