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

C22H21NO3 — CID 11244952

IUPAC(4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O
InChIInChI=1S/C22H21NO3/c1-14-3-7-18(8-4-14)26-22(25)17-6-10-20-16(13-17)5-9-19-15(2)21(24)11-12-23(19)20/h3-4,6-8,10,13H,5,9,11-12H2,1-2H3
InChIKeyGVRAYSMKJYQJNC-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.21
Rot. Bonds2

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

(4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (PubChem CID 11244952) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
PubChem CID11244952
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name(4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O
InChIInChI=1S/C22H21NO3/c1-14-3-7-18(8-4-14)26-22(25)17-6-10-20-16(13-17)5-9-19-15(2)21(24)11-12-23(19)20/h3-4,6-8,10,13H,5,9,11-12H2,1-2H3
InChIKeyGVRAYSMKJYQJNC-UHFFFAOYSA-N
XLogP4.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.21
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 (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The IUPAC name of (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (CID 11244952) is (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.
What is the SMILES notation for (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The canonical SMILES for (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is CC1=C2CCc3cc(C(=O)Oc4ccc(C)cc4)ccc3N2CCC1=O.
What is the InChIKey of (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The InChIKey is GVRAYSMKJYQJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-14-3-7-18(8-4-14)26-22(25)17-6-10-20-16(13-17)5-9-19-15(2)21(24)11-12-23(19)20/h3-4,6-8,10,13H,5,9,11-12H2,1-2H3.
What are the key properties of (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
(4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is sourced from PubChem (CID 11244952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).