9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid

C26H30N2O7S — CID 122457108

IUPAC9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid
SMILESCOc1cc2c(cc1OCCCCCCN)CC(c1cccs1)n1cc(C(=O)O)c(=O)cc1-2.O=CO
InChIInChI=1S/C25H28N2O5S.CH2O2/c1-31-22-13-17-16(12-23(22)32-9-5-3-2-4-8-26)11-20(24-7-6-10-33-24)27-15-18(25(29)30)21(28)14-19(17)27;2-1-3/h6-7,10,12-15,20H,2-5,8-9,11,26H2,1H3,(H,29,30);1H,(H,2,3)
InChIKeyFYEIFNPUMQKWFM-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.03
Rot. Bonds10

About 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid

9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid (PubChem CID 122457108) has the molecular formula C26H30N2O7S and a molecular weight of 514.60 g/mol. Its IUPAC name is 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid
PubChem CID122457108
Molecular FormulaC26H30N2O7S
Molecular Weight514.60 g/mol
Exact Mass514.18
IUPAC Name9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid
SMILESCOc1cc2c(cc1OCCCCCCN)CC(c1cccs1)n1cc(C(=O)O)c(=O)cc1-2.O=CO
InChIInChI=1S/C25H28N2O5S.CH2O2/c1-31-22-13-17-16(12-23(22)32-9-5-3-2-4-8-26)11-20(24-7-6-10-33-24)27-15-18(25(29)30)21(28)14-19(17)27;2-1-3/h6-7,10,12-15,20H,2-5,8-9,11,26H2,1H3,(H,29,30);1H,(H,2,3)
InChIKeyFYEIFNPUMQKWFM-UHFFFAOYSA-N
XLogP4.03
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

10-methoxy-9-methyl-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457183
(6R)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-9-(8-aminooctoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;dihydrochloride
CID 161258201
ethyl 10-methoxy-2-oxo-6-thiophen-2-yl-9-[3-(1,2,4-triazol-1-yl)propoxy]-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 122457326
10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-phenyl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457146
(6R)-6-tert-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118261849
9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
CID 138606833
6-tert-butyl-10-methoxy-9-(3-methylsulfonylpropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251799
9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
CID 158537283
ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 122457110
(6R)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;(6S)-10-methoxy-9-(3-methoxypropoxy)-6-(1-methylcyclopropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 161380551
9,10-dimethoxy-6-(2-methylpropyl)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251729
6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251876

Frequently Asked Questions

What is the IUPAC name of 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid?
The IUPAC name of 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid (CID 122457108) is 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid.
What is the SMILES notation for 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid?
The canonical SMILES for 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid is COc1cc2c(cc1OCCCCCCN)CC(c1cccs1)n1cc(C(=O)O)c(=O)cc1-2.O=CO.
What is the InChIKey of 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid?
The InChIKey is FYEIFNPUMQKWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S.CH2O2/c1-31-22-13-17-16(12-23(22)32-9-5-3-2-4-8-26)11-20(24-7-6-10-33-24)27-15-18(25(29)30)21(28)14-19(17)27;2-1-3/h6-7,10,12-15,20H,2-5,8-9,11,26H2,1H3,(H,29,30);1H,(H,2,3).
What are the key properties of 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid?
9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid has a molecular weight of 514.60 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-aminohexoxy)-10-methoxy-2-oxo-6-thiophen-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid;formic acid is sourced from PubChem (CID 122457108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).