ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C27H37NO6 — CID 118279117

IUPACethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCCCC1Cn2cc(C(=O)OCC)c(=O)cc2-c2cc(OC)c(OCCCCCCO)cc21
InChIInChI=1S/C27H37NO6/c1-4-6-11-19-17-28-18-22(27(31)33-5-2)24(30)16-23(28)21-15-25(32-3)26(14-20(19)21)34-13-10-8-7-9-12-29/h14-16,18-19,29H,4-13,17H2,1-3H3
InChIKeyHZEOTBHIIMXYRY-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.92
Rot. Bonds13

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

ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 118279117) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID118279117
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Nameethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCCCC1Cn2cc(C(=O)OCC)c(=O)cc2-c2cc(OC)c(OCCCCCCO)cc21
InChIInChI=1S/C27H37NO6/c1-4-6-11-19-17-28-18-22(27(31)33-5-2)24(30)16-23(28)21-15-25(32-3)26(14-20(19)21)34-13-10-8-7-9-12-29/h14-16,18-19,29H,4-13,17H2,1-3H3
InChIKeyHZEOTBHIIMXYRY-UHFFFAOYSA-N
XLogP4.92
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 118279117) is ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCCCC1Cn2cc(C(=O)OCC)c(=O)cc2-c2cc(OC)c(OCCCCCCO)cc21.
What is the InChIKey of ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is HZEOTBHIIMXYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-4-6-11-19-17-28-18-22(27(31)33-5-2)24(30)16-23(28)21-15-25(32-3)26(14-20(19)21)34-13-10-8-7-9-12-29/h14-16,18-19,29H,4-13,17H2,1-3H3.
What are the key properties of ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 471.59 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-butyl-9-(6-hydroxyhexoxy)-10-methoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 118279117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).