ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C25H27NO6S — CID 122457110

IUPACethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCOC)cc1CC2c1ccsc1
InChIInChI=1S/C25H27NO6S/c1-4-31-25(28)19-14-26-20(16-6-9-33-15-16)10-17-11-24(32-8-5-7-29-2)23(30-3)12-18(17)21(26)13-22(19)27/h6,9,11-15,20H,4-5,7-8,10H2,1-3H3
InChIKeyBKSWTIIJSUZAQM-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.32
Rot. Bonds9

About ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 122457110) has the molecular formula C25H27NO6S and a molecular weight of 469.56 g/mol. Its IUPAC name is ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID122457110
Molecular FormulaC25H27NO6S
Molecular Weight469.56 g/mol
Exact Mass469.16
IUPAC Nameethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCOC)cc1CC2c1ccsc1
InChIInChI=1S/C25H27NO6S/c1-4-31-25(28)19-14-26-20(16-6-9-33-15-16)10-17-11-24(32-8-5-7-29-2)23(30-3)12-18(17)21(26)13-22(19)27/h6,9,11-15,20H,4-5,7-8,10H2,1-3H3
InChIKeyBKSWTIIJSUZAQM-UHFFFAOYSA-N
XLogP4.32
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate with MolForge

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Related Compounds

ethyl (6S)-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 126538627
10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-phenyl-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 122457146
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
amino 6-cyclobutyl-10-methoxy-9-(3-methoxypropoxy)-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118285162
ethyl 6-tert-butyl-9-heptoxy-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 134425751
ethyl (6R)-10-chloro-9-(3-methoxypropoxy)-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 140879823
ethyl 11-methoxy-12-(3-methoxypropoxy)-4,4-dimethyl-8-oxo-2,3,4a,13b-tetrahydro-1H-pyrido[1,2-f]phenanthridine-7-carboxylate
CID 130338756
ethyl 9-[3-(2-aminoethoxy)propoxy]-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;ethyl 6-tert-butyl-10-methoxy-2-oxo-9-(3-pentoxypropoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 162152298
ethyl 6-tert-butyl-9-[2-[2-(2-iodoethoxy)ethoxy]ethoxy]-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 142613520
ethyl 9-(cyclopropylmethoxy)-6-ethyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118251972
(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
ethyl 9-(5-acetamidopentoxy)-6-tert-butyl-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 118252044

Frequently Asked Questions

What is the IUPAC name of ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 122457110) is ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(OC)c(OCCCOC)cc1CC2c1ccsc1.
What is the InChIKey of ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is BKSWTIIJSUZAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO6S/c1-4-31-25(28)19-14-26-20(16-6-9-33-15-16)10-17-11-24(32-8-5-7-29-2)23(30-3)12-18(17)21(26)13-22(19)27/h6,9,11-15,20H,4-5,7-8,10H2,1-3H3.
What are the key properties of ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 469.56 g/mol, XLogP of 4.32, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-methoxy-9-(3-methoxypropoxy)-2-oxo-6-thiophen-3-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 122457110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).