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

C21H20N4O3 — CID 123945736

IUPAC8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILES[H]/N=C(\N)c1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)ccc1N
InChIInChI=1S/C21H20N4O3/c1-10-13(12-4-5-17(22)15(8-12)19(23)24)6-7-25-18(10)14(11-2-3-11)9-16(20(25)26)21(27)28/h4-9,11H,2-3,22H2,1H3,(H3,23,24)(H,27,28)
InChIKeyFGVYGKXYVKTPQO-UHFFFAOYSA-N
MW376.42 g/mol
LogP2.72
Rot. Bonds4

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

8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (PubChem CID 123945736) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.

Molecular Properties

Compound Name8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
PubChem CID123945736
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid
SMILES[H]/N=C(\N)c1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)ccc1N
InChIInChI=1S/C21H20N4O3/c1-10-13(12-4-5-17(22)15(8-12)19(23)24)6-7-25-18(10)14(11-2-3-11)9-16(20(25)26)21(27)28/h4-9,11H,2-3,22H2,1H3,(H3,23,24)(H,27,28)
InChIKeyFGVYGKXYVKTPQO-UHFFFAOYSA-N
XLogP2.72
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The IUPAC name of 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid (CID 123945736) is 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid.
What is the SMILES notation for 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The canonical SMILES for 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is [H]/N=C(\N)c1cc(-c2ccn3c(=O)c(C(=O)O)cc(C4CC4)c3c2C)ccc1N.
What is the InChIKey of 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
The InChIKey is FGVYGKXYVKTPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-10-13(12-4-5-17(22)15(8-12)19(23)24)6-7-25-18(10)14(11-2-3-11)9-16(20(25)26)21(27)28/h4-9,11H,2-3,22H2,1H3,(H3,23,24)(H,27,28).
What are the key properties of 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid?
8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid has a molecular weight of 376.42 g/mol, XLogP of 2.72, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-amino-3-carbamimidoylphenyl)-1-cyclopropyl-9-methyl-4-oxoquinolizine-3-carboxylic acid is sourced from PubChem (CID 123945736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).