phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate

C21H19NO3 — CID 11163404

IUPACphenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCC1=C2CCc3cc(C(=O)Oc4ccccc4)ccc3N2CCC1=O
InChIInChI=1S/C21H19NO3/c1-14-18-9-7-15-13-16(21(24)25-17-5-3-2-4-6-17)8-10-19(15)22(18)12-11-20(14)23/h2-6,8,10,13H,7,9,11-12H2,1H3
InChIKeyPLLGHEUWNFXOGV-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.91
Rot. Bonds2

About phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate

phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (PubChem CID 11163404) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.

Molecular Properties

Compound Namephenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
PubChem CID11163404
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Namephenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCC1=C2CCc3cc(C(=O)Oc4ccccc4)ccc3N2CCC1=O
InChIInChI=1S/C21H19NO3/c1-14-18-9-7-15-13-16(21(24)25-17-5-3-2-4-6-17)8-10-19(15)22(18)12-11-20(14)23/h2-6,8,10,13H,7,9,11-12H2,1H3
InChIKeyPLLGHEUWNFXOGV-UHFFFAOYSA-N
XLogP3.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The IUPAC name of phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (CID 11163404) is phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.
What is the SMILES notation for phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The canonical SMILES for phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is CC1=C2CCc3cc(C(=O)Oc4ccccc4)ccc3N2CCC1=O.
What is the InChIKey of phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The InChIKey is PLLGHEUWNFXOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-14-18-9-7-15-13-16(21(24)25-17-5-3-2-4-6-17)8-10-19(15)22(18)12-11-20(14)23/h2-6,8,10,13H,7,9,11-12H2,1H3.
What are the key properties of phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is sourced from PubChem (CID 11163404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).