ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

C19H20BrNO4 — CID 150609901

IUPACethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(O)cc1CC2C(C)C
InChIInChI=1S/C19H20BrNO4/c1-4-25-19(24)13-9-21-15(10(2)3)5-11-6-18(23)14(20)7-12(11)16(21)8-17(13)22/h6-10,15,23H,4-5H2,1-3H3
InChIKeyITQTZYSDWBSRCS-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.91
Rot. Bonds3

About ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate

ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (PubChem CID 150609901) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
PubChem CID150609901
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Nameethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(O)cc1CC2C(C)C
InChIInChI=1S/C19H20BrNO4/c1-4-25-19(24)13-9-21-15(10(2)3)5-11-6-18(23)14(20)7-12(11)16(21)8-17(13)22/h6-10,15,23H,4-5H2,1-3H3
InChIKeyITQTZYSDWBSRCS-UHFFFAOYSA-N
XLogP3.91
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate (CID 150609901) is ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(O)cc1CC2C(C)C.
What is the InChIKey of ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
The InChIKey is ITQTZYSDWBSRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-4-25-19(24)13-9-21-15(10(2)3)5-11-6-18(23)14(20)7-12(11)16(21)8-17(13)22/h6-10,15,23H,4-5H2,1-3H3.
What are the key properties of ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate?
ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate has a molecular weight of 406.28 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-bromo-9-hydroxy-2-oxo-6-propan-2-yl-6,7-dihydrobenzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 150609901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).