ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate

C23H21NO4 — CID 23019700

IUPACethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C=O)cc3)ccn2c1=O
InChIInChI=1S/C23H21NO4/c1-3-28-23(27)20-12-19(17-8-9-17)21-14(2)18(10-11-24(21)22(20)26)16-6-4-15(13-25)5-7-16/h4-7,10-13,17H,3,8-9H2,1-2H3
InChIKeyHTAAEPSCABSMNX-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.14
Rot. Bonds5

About ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate

ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 23019700) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID23019700
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Nameethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C=O)cc3)ccn2c1=O
InChIInChI=1S/C23H21NO4/c1-3-28-23(27)20-12-19(17-8-9-17)21-14(2)18(10-11-24(21)22(20)26)16-6-4-15(13-25)5-7-16/h4-7,10-13,17H,3,8-9H2,1-2H3
InChIKeyHTAAEPSCABSMNX-UHFFFAOYSA-N
XLogP4.14
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate (CID 23019700) is ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is CCOC(=O)c1cc(C2CC2)c2c(C)c(-c3ccc(C=O)cc3)ccn2c1=O.
What is the InChIKey of ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is HTAAEPSCABSMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-3-28-23(27)20-12-19(17-8-9-17)21-14(2)18(10-11-24(21)22(20)26)16-6-4-15(13-25)5-7-16/h4-7,10-13,17H,3,8-9H2,1-2H3.
What are the key properties of ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate?
ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopropyl-8-(4-formylphenyl)-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 23019700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).