methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate

C21H18Cl2N2O3 — CID 88925494

IUPACmethyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc(Cl)c(N)c(Cl)c3)ccn2c1=O
InChIInChI=1S/C21H18Cl2N2O3/c1-10-13(12-7-16(22)18(24)17(23)8-12)5-6-25-19(10)14(11-3-4-11)9-15(20(25)26)21(27)28-2/h5-9,11H,3-4,24H2,1-2H3
InChIKeyFNCGQEKEUYEGOO-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.83
Rot. Bonds3

About methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate

methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate (PubChem CID 88925494) has the molecular formula C21H18Cl2N2O3 and a molecular weight of 417.29 g/mol. Its IUPAC name is methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate
PubChem CID88925494
Molecular FormulaC21H18Cl2N2O3
Molecular Weight417.29 g/mol
Exact Mass416.07
IUPAC Namemethyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate
SMILESCOC(=O)c1cc(C2CC2)c2c(C)c(-c3cc(Cl)c(N)c(Cl)c3)ccn2c1=O
InChIInChI=1S/C21H18Cl2N2O3/c1-10-13(12-7-16(22)18(24)17(23)8-12)5-6-25-19(10)14(11-3-4-11)9-15(20(25)26)21(27)28-2/h5-9,11H,3-4,24H2,1-2H3
InChIKeyFNCGQEKEUYEGOO-UHFFFAOYSA-N
XLogP4.83
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate?
The IUPAC name of methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate (CID 88925494) is methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate.
What is the SMILES notation for methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate?
The canonical SMILES for methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate is COC(=O)c1cc(C2CC2)c2c(C)c(-c3cc(Cl)c(N)c(Cl)c3)ccn2c1=O.
What is the InChIKey of methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate?
The InChIKey is FNCGQEKEUYEGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O3/c1-10-13(12-7-16(22)18(24)17(23)8-12)5-6-25-19(10)14(11-3-4-11)9-15(20(25)26)21(27)28-2/h5-9,11H,3-4,24H2,1-2H3.
What are the key properties of methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate?
methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate has a molecular weight of 417.29 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-amino-3,5-dichlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylate is sourced from PubChem (CID 88925494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).