9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C25H25NO5 — CID 142624576

IUPAC9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccc(C)cc1)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C25H25NO5/c1-16-4-6-17(7-5-16)20-13-19-18(12-24(20)31-11-3-10-30-2)8-9-26-15-21(25(28)29)23(27)14-22(19)26/h4-7,12-15H,3,8-11H2,1-2H3,(H,28,29)
InChIKeyZBOLPDDAZYBQCH-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.16
Rot. Bonds7

About 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 142624576) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID142624576
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1-c1ccc(C)cc1)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C25H25NO5/c1-16-4-6-17(7-5-16)20-13-19-18(12-24(20)31-11-3-10-30-2)8-9-26-15-21(25(28)29)23(27)14-22(19)26/h4-7,12-15H,3,8-11H2,1-2H3,(H,28,29)
InChIKeyZBOLPDDAZYBQCH-UHFFFAOYSA-N
XLogP4.16
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.16
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

10-(2-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624530
9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane
CID 142624459
9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336264
10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336092
10-(5-ethyl-1,3,4-oxadiazol-2-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336255
9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118279142
2-oxo-9,10-dipropoxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251775
6-tert-butyl-10-(4-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328831
6-tert-butyl-9-(3-methoxypropoxy)-2-oxo-10-[4-(trifluoromethoxy)phenyl]-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328858
6-tert-butyl-10-(4-cyclopropyloxyphenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328964
9-[3-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 170602227
(6S)-6-tert-butyl-9-(3-methoxypropoxy)-10-(1-methylpyrazol-4-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139328846

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 142624576) is 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1-c1ccc(C)cc1)-c1cc(=O)c(C(=O)O)cn1CC2.
What is the InChIKey of 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is ZBOLPDDAZYBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-16-4-6-17(7-5-16)20-13-19-18(12-24(20)31-11-3-10-30-2)8-9-26-15-21(25(28)29)23(27)14-22(19)26/h4-7,12-15H,3,8-11H2,1-2H3,(H,28,29).
What are the key properties of 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 419.48 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 142624576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).