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

C23H21NO5 — CID 11303884

IUPAC(3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)c1
InChIInChI=1S/C23H21NO5/c1-14-19-8-6-15-12-17(7-9-20(15)24(19)11-10-21(14)25)23(27)29-18-5-3-4-16(13-18)22(26)28-2/h3-5,7,9,12-13H,6,8,10-11H2,1-2H3
InChIKeyKDPMZKZPARTUIW-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.69
Rot. Bonds3

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

(3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (PubChem CID 11303884) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
PubChem CID11303884
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name(3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate
SMILESCOC(=O)c1cccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)c1
InChIInChI=1S/C23H21NO5/c1-14-19-8-6-15-12-17(7-9-20(15)24(19)11-10-21(14)25)23(27)29-18-5-3-4-16(13-18)22(26)28-2/h3-5,7,9,12-13H,6,8,10-11H2,1-2H3
InChIKeyKDPMZKZPARTUIW-UHFFFAOYSA-N
XLogP3.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The IUPAC name of (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate (CID 11303884) is (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate.
What is the SMILES notation for (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The canonical SMILES for (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is COC(=O)c1cccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)c1.
What is the InChIKey of (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
The InChIKey is KDPMZKZPARTUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-19-8-6-15-12-17(7-9-20(15)24(19)11-10-21(14)25)23(27)29-18-5-3-4-16(13-18)22(26)28-2/h3-5,7,9,12-13H,6,8,10-11H2,1-2H3.
What are the key properties of (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate?
(3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl) 4-methyl-3-oxo-1,2,5,6-tetrahydrobenzo[c]quinolizine-8-carboxylate is sourced from PubChem (CID 11303884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).