8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

C22H21N3O3 — CID 134447639

IUPAC8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILES[H]/N=C(\C)c1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)ccc1N
InChIInChI=1S/C22H21N3O3/c1-11-15(14-5-6-19(24)16(9-14)12(2)23)7-8-25-20(11)17(13-3-4-13)10-18(21(25)26)22(27)28/h5-10,13,23H,3-4,24H2,1-2H3,(H,27,28)/b23-12+
InChIKeyXMFPWAAAKJVBJT-FSJBWODESA-N
MW375.43 g/mol
LogP3.82
Rot. Bonds4

About 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid

8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 134447639) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID134447639
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILES[H]/N=C(\C)c1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)ccc1N
InChIInChI=1S/C22H21N3O3/c1-11-15(14-5-6-19(24)16(9-14)12(2)23)7-8-25-20(11)17(13-3-4-13)10-18(21(25)26)22(27)28/h5-10,13,23H,3-4,24H2,1-2H3,(H,27,28)/b23-12+
InChIKeyXMFPWAAAKJVBJT-FSJBWODESA-N
XLogP3.82
TPSA108.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 123945736
8-(4-amino-3,5-dimethylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104472
8-(4-carbamoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104474
1-cyclopropyl-8-(4-hydroxyphenyl)-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56959244
8-(4-chlorophenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56959243
8-[4-(aminomethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 23019686
8-[4-(1-aminoethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104466
8-[4-(2-amino-2-carboxyethyl)phenyl]-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104467
8-(6-amino-5-methyl-3-pyridinyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 88925546
1-cyclopropyl-9-methyl-4-oxo-8-(1H-pyrrol-3-yl)quinolizine-3-carboxylic acid
CID 56959240
1-cyclopropyl-8-(2,3-dihydro-1H-indol-5-yl)-9-methyl-4-oxoquinolizine-3-carboxylic acid;hydrochloride
CID 88925639
1-cyclopropyl-8-[3-(ethylamino)phenyl]-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 21104438

Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 134447639) is 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is [H]/N=C(\C)c1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)ccc1N.
What is the InChIKey of 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is XMFPWAAAKJVBJT-FSJBWODESA-N. The full InChI is InChI=1S/C22H21N3O3/c1-11-15(14-5-6-19(24)16(9-14)12(2)23)7-8-25-20(11)17(13-3-4-13)10-18(21(25)26)22(27)28/h5-10,13,23H,3-4,24H2,1-2H3,(H,27,28)/b23-12+.
What are the key properties of 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 375.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-3-ethanimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 134447639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).