2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide

C27H26N6O3 — CID 54169633

IUPAC2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(=O)c(CC(N)=O)c(C)c3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)c1
InChIInChI=1S/C27H26N6O3/c1-15-21-9-8-20(36-19-7-3-6-18(11-19)26(31)32)12-23(21)33(27(35)22(15)13-24(28)34)14-16-4-2-5-17(10-16)25(29)30/h2-12H,13-14H2,1H3,(H2,28,34)(H3,29,30)(H3,31,32)
InChIKeyOUCGHPCPXCFQCS-UHFFFAOYSA-N
MW482.54 g/mol
LogP2.75
Rot. Bonds8

About 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide

2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide (PubChem CID 54169633) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide.

Molecular Properties

Compound Name2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide
PubChem CID54169633
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide
SMILES[H]/N=C(\N)c1cccc(Cn2c(=O)c(CC(N)=O)c(C)c3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)c1
InChIInChI=1S/C27H26N6O3/c1-15-21-9-8-20(36-19-7-3-6-18(11-19)26(31)32)12-23(21)33(27(35)22(15)13-24(28)34)14-16-4-2-5-17(10-16)25(29)30/h2-12H,13-14H2,1H3,(H2,28,34)(H3,29,30)(H3,31,32)
InChIKeyOUCGHPCPXCFQCS-UHFFFAOYSA-N
XLogP2.75
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 52.75
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'}

Analyze 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[[6-(3-Carbamimidoylphenoxy)-4-methyl-2-oxoquinolin-1-yl]methyl]naphthalene-2-carboximidamide
CID 9847779
3-[[6-(3-Carbamimidoylphenoxy)-4-methyl-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 9910290
3-[1-[(4-Carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-6-yl]oxybenzenecarboximidamide
CID 11166188
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-6-yl]oxymethyl]benzenecarboximidamide
CID 53713872
3-[[1-[(4-Carbamimidoylphenyl)methyl]-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide
CID 53858190
3-[[6-(3-Carbamimidoylphenoxy)-2-oxoquinolin-1-yl]methyl]benzenecarboximidamide
CID 53951417
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
7-(3-Carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-2-oxoquinoline-4-carboxylic acid
CID 54076588

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide?
The IUPAC name of 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide (CID 54169633) is 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide.
What is the SMILES notation for 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide?
The canonical SMILES for 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide is [H]/N=C(\N)c1cccc(Cn2c(=O)c(CC(N)=O)c(C)c3ccc(Oc4cccc(/C(N)=N/[H])c4)cc32)c1.
What is the InChIKey of 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide?
The InChIKey is OUCGHPCPXCFQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-15-21-9-8-20(36-19-7-3-6-18(11-19)26(31)32)12-23(21)33(27(35)22(15)13-24(28)34)14-16-4-2-5-17(10-16)25(29)30/h2-12H,13-14H2,1H3,(H2,28,34)(H3,29,30)(H3,31,32).
What are the key properties of 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide?
2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide has a molecular weight of 482.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-carbamimidoylphenoxy)-1-[(3-carbamimidoylphenyl)methyl]-4-methyl-2-oxoquinolin-3-yl]acetamide is sourced from PubChem (CID 54169633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).