ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate

C24H28BrNO4 — CID 135313512

IUPACethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(OCC3CC3)cc1CC2(C)C(C)C
InChIInChI=1S/C24H28BrNO4/c1-5-29-23(28)18-12-26-20(10-21(18)27)17-9-19(25)22(30-13-15-6-7-15)8-16(17)11-24(26,4)14(2)3/h8-10,12,14-15H,5-7,11,13H2,1-4H3
InChIKeyKLLAIFNZXFXZAQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.17
Rot. Bonds6

About ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate

ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate (PubChem CID 135313512) has the molecular formula C24H28BrNO4 and a molecular weight of 474.40 g/mol. Its IUPAC name is ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
PubChem CID135313512
Molecular FormulaC24H28BrNO4
Molecular Weight474.40 g/mol
Exact Mass473.12
IUPAC Nameethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate
SMILESCCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(OCC3CC3)cc1CC2(C)C(C)C
InChIInChI=1S/C24H28BrNO4/c1-5-29-23(28)18-12-26-20(10-21(18)27)17-9-19(25)22(30-13-15-6-7-15)8-16(17)11-24(26,4)14(2)3/h8-10,12,14-15H,5-7,11,13H2,1-4H3
InChIKeyKLLAIFNZXFXZAQ-UHFFFAOYSA-N
XLogP5.17
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
The IUPAC name of ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate (CID 135313512) is ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate.
What is the SMILES notation for ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
The canonical SMILES for ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate is CCOC(=O)c1cn2c(cc1=O)-c1cc(Br)c(OCC3CC3)cc1CC2(C)C(C)C.
What is the InChIKey of ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
The InChIKey is KLLAIFNZXFXZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO4/c1-5-29-23(28)18-12-26-20(10-21(18)27)17-9-19(25)22(30-13-15-6-7-15)8-16(17)11-24(26,4)14(2)3/h8-10,12,14-15H,5-7,11,13H2,1-4H3.
What are the key properties of ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate?
ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate has a molecular weight of 474.40 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-bromo-9-(cyclopropylmethoxy)-6-methyl-2-oxo-6-propan-2-yl-7H-benzo[a]quinolizine-3-carboxylate is sourced from PubChem (CID 135313512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).