9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

C22H26N2O5 — CID 139336264

IUPAC9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1N1CCCC1)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C22H26N2O5/c1-28-9-4-10-29-21-11-15-5-8-24-14-17(22(26)27)20(25)13-18(24)16(15)12-19(21)23-6-2-3-7-23/h11-14H,2-10H2,1H3,(H,26,27)
InChIKeySNHQNIDGBMVXFR-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.79
Rot. Bonds7

About 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid

9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (PubChem CID 139336264) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

Compound Name9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
PubChem CID139336264
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
SMILESCOCCCOc1cc2c(cc1N1CCCC1)-c1cc(=O)c(C(=O)O)cn1CC2
InChIInChI=1S/C22H26N2O5/c1-28-9-4-10-29-21-11-15-5-8-24-14-17(22(26)27)20(25)13-18(24)16(15)12-19(21)23-6-2-3-7-23/h11-14H,2-10H2,1H3,(H,26,27)
InChIKeySNHQNIDGBMVXFR-UHFFFAOYSA-N
XLogP2.79
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.79
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-(3-methoxypropoxy)-10-(4-methylphenyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624576
9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118279142
10-(2-fluorophenyl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 142624530
10-(3,6-dimethoxypyridazin-4-yl)-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 139336092
9-(3-methoxypropoxy)-10-(2-methylpyrazol-3-yl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;2-methylpropane
CID 142624459
2-oxo-9,10-dipropoxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251775
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-(4-carboxyphenyl)propoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 170602227
10-(2-methoxyethyl)-2-oxo-6,7,10,11-tetrahydro-[1]benzofuro[5,6-a]quinolizine-3-carboxylic acid;propane
CID 145449975
10-methoxy-9-[[3-(methoxymethyl)oxetan-3-yl]methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 138692243
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876
6-tert-butyl-9-(3-methoxypropoxy)-10-methyl-2-oxo-7H-pyrido[2,1-a]phthalazine-3-carboxylic acid
CID 134223945

Frequently Asked Questions

What is the IUPAC name of 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The IUPAC name of 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid (CID 139336264) is 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.
What is the SMILES notation for 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The canonical SMILES for 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is COCCCOc1cc2c(cc1N1CCCC1)-c1cc(=O)c(C(=O)O)cn1CC2.
What is the InChIKey of 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
The InChIKey is SNHQNIDGBMVXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-28-9-4-10-29-21-11-15-5-8-24-14-17(22(26)27)20(25)13-18(24)16(15)12-19(21)23-6-2-3-7-23/h11-14H,2-10H2,1H3,(H,26,27).
What are the key properties of 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid?
9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-methoxypropoxy)-2-oxo-10-pyrrolidin-1-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid is sourced from PubChem (CID 139336264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).