tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate

C23H21NO8 — CID 11841585

IUPACtetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC=C(c3ccccc3)N2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C23H21NO8/c1-29-20(25)16-15-12-8-11-14(13-9-6-5-7-10-13)24(15)19(23(28)32-4)18(22(27)31-3)17(16)21(26)30-2/h5-12,15H,1-4H3
InChIKeyYMDHZJVASUXZFI-UHFFFAOYSA-N
MW439.42 g/mol
LogP1.52
Rot. Bonds5

About tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate

tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (PubChem CID 11841585) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
PubChem CID11841585
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Nametetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2C=CC=C(c3ccccc3)N2C(C(=O)OC)=C1C(=O)OC
InChIInChI=1S/C23H21NO8/c1-29-20(25)16-15-12-8-11-14(13-9-6-5-7-10-13)24(15)19(23(28)32-4)18(22(27)31-3)17(16)21(26)30-2/h5-12,15H,1-4H3
InChIKeyYMDHZJVASUXZFI-UHFFFAOYSA-N
XLogP1.52
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The IUPAC name of tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate (CID 11841585) is tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate.
What is the SMILES notation for tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The canonical SMILES for tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2C=CC=C(c3ccccc3)N2C(C(=O)OC)=C1C(=O)OC.
What is the InChIKey of tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
The InChIKey is YMDHZJVASUXZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8/c1-29-20(25)16-15-12-8-11-14(13-9-6-5-7-10-13)24(15)19(23(28)32-4)18(22(27)31-3)17(16)21(26)30-2/h5-12,15H,1-4H3.
What are the key properties of tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate?
tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate has a molecular weight of 439.42 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6-phenyl-9aH-quinolizine-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 11841585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).