ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

C22H28INO5 — CID 134425437

IUPACethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(I)c(OCCOC)cc1CC2C(C)C
InChIInChI=1S/C22H28INO5/c1-5-28-22(26)16-12-24-18(13(2)3)8-14-9-21(29-7-6-27-4)17(23)10-15(14)19(24)11-20(16)25/h9-10,12-13,18-19H,5-8,11H2,1-4H3
InChIKeyWPLISRMJIXJQFJ-UHFFFAOYSA-N
MW513.37 g/mol
LogP3.66
Rot. Bonds7

About ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 134425437) has the molecular formula C22H28INO5 and a molecular weight of 513.37 g/mol. Its IUPAC name is ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
PubChem CID134425437
Molecular FormulaC22H28INO5
Molecular Weight513.37 g/mol
Exact Mass513.10
IUPAC Nameethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)C1=CN2C(CC1=O)c1cc(I)c(OCCOC)cc1CC2C(C)C
InChIInChI=1S/C22H28INO5/c1-5-28-22(26)16-12-24-18(13(2)3)8-14-9-21(29-7-6-27-4)17(23)10-15(14)19(24)11-20(16)25/h9-10,12-13,18-19H,5-8,11H2,1-4H3
InChIKeyWPLISRMJIXJQFJ-UHFFFAOYSA-N
XLogP3.66
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate (CID 134425437) is ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)C1=CN2C(CC1=O)c1cc(I)c(OCCOC)cc1CC2C(C)C.
What is the InChIKey of ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is WPLISRMJIXJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28INO5/c1-5-28-22(26)16-12-24-18(13(2)3)8-14-9-21(29-7-6-27-4)17(23)10-15(14)19(24)11-20(16)25/h9-10,12-13,18-19H,5-8,11H2,1-4H3.
What are the key properties of ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 513.37 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-iodo-9-(2-methoxyethoxy)-2-oxo-6-propan-2-yl-1,6,7,11b-tetrahydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 134425437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).