8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C22H22N2O3 — CID 21104472

IUPAC8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)cc(C)c1N
InChIInChI=1S/C22H22N2O3/c1-11-8-15(9-12(2)19(11)23)16-6-7-24-20(13(16)3)17(14-4-5-14)10-18(21(24)25)22(26)27/h6-10,14H,4-5,23H2,1-3H3,(H,26,27)
InChIKeyXDVWALHYEOSAIP-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.05
Rot. Bonds3

About 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 21104472) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID21104472
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILESCc1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)cc(C)c1N
InChIInChI=1S/C22H22N2O3/c1-11-8-15(9-12(2)19(11)23)16-6-7-24-20(13(16)3)17(14-4-5-14)10-18(21(24)25)22(26)27/h6-10,14H,4-5,23H2,1-3H3,(H,26,27)
InChIKeyXDVWALHYEOSAIP-UHFFFAOYSA-N
XLogP4.05
TPSA84.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 21104472) is 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is Cc1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)cc(C)c1N.
What is the InChIKey of 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XDVWALHYEOSAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-11-8-15(9-12(2)19(11)23)16-6-7-24-20(13(16)3)17(14-4-5-14)10-18(21(24)25)22(26)27/h6-10,14H,4-5,23H2,1-3H3,(H,26,27).
What are the key properties of 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 21104472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).