7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid

C25H21N5O4 — CID 54076588

IUPAC7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Cn2c(=O)cc(C(=O)O)c3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)c1
InChIInChI=1S/C25H21N5O4/c26-23(27)15-4-1-3-14(9-15)13-30-21-11-18(34-17-6-2-5-16(10-17)24(28)29)7-8-19(21)20(25(32)33)12-22(30)31/h1-12H,13H2,(H3,26,27)(H3,28,29)(H,32,33)
InChIKeyMKDCIXJCKXFFKE-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.11
Rot. Bonds7

About 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid

7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid (PubChem CID 54076588) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid
PubChem CID54076588
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(Cn2c(=O)cc(C(=O)O)c3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)c1
InChIInChI=1S/C25H21N5O4/c26-23(27)15-4-1-3-14(9-15)13-30-21-11-18(34-17-6-2-5-16(10-17)24(28)29)7-8-19(21)20(25(32)33)12-22(30)31/h1-12H,13H2,(H3,26,27)(H3,28,29)(H,32,33)
InChIKeyMKDCIXJCKXFFKE-UHFFFAOYSA-N
XLogP3.11
TPSA168.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-Benzyl-7-(4-guanidino-butoxy)-2-oxo-1,2-dihydro-quinolin-3-yl]acetic Acid
CID 18462593
[1-Benzyl-7-(3-guanidino-propoxy)-2-oxo-1,2-dihydro-quinolin-3-yl]-acetic Acid
CID 18462624
3-[3-(3-carbamimidoylphenyl)-1-[5-[(2R)-2,6-dimethyl-2,3,4,5-tetrahydropyridin-1-ium-1-yl]pentyl]-2-oxoquinolin-7-yl]oxypropanoic acid
CID 20759093
4-[3-(3-carbamimidoylphenyl)-1-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-2-oxoquinolin-7-yl]oxybutanoic acid
CID 20759104
3-[[7-(3-Carbamimidoylphenoxy)-4-methyl-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 53649254
3-[[7-(3-Carbamimidoylphenoxy)-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 53676364
3-[[1-[(4-Carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide
CID 53858190
6-(3-Carbamimidoylphenoxy)-1-[[4-(2-carbamimidoylphenyl)phenyl]methyl]-2-oxoquinoline-4-carboxylic acid
CID 53947570
7-(3-Carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-3-carboxylic acid
CID 53980428
3-[[7-[(3-Carbamimidoylphenyl)methoxy]-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 54039616
3-[1-[(4-Carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxybenzenecarboximidamide
CID 54050934
2-[7-(3-Carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide
CID 54169633

Frequently Asked Questions

What is the IUPAC name of 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid?
The IUPAC name of 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid (CID 54076588) is 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid.
What is the SMILES notation for 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid?
The canonical SMILES for 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid is [H]/N=C(\N)c1cccc(Cn2c(=O)cc(C(=O)O)c3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)c1.
What is the InChIKey of 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid?
The InChIKey is MKDCIXJCKXFFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c26-23(27)15-4-1-3-14(9-15)13-30-21-11-18(34-17-6-2-5-16(10-17)24(28)29)7-8-19(21)20(25(32)33)12-22(30)31/h1-12H,13H2,(H3,26,27)(H3,28,29)(H,32,33).
What are the key properties of 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid?
7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 3.11, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid is sourced from PubChem (CID 54076588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).