3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide

C24H21N5O2 — CID 57012420

IUPAC3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3ccc(=O)n(-c4cccc(/C(N)=N/[H])c4)c3c2)c1
InChIInChI=1S/C24H21N5O2/c25-23(26)17-4-1-3-15(11-17)14-31-20-9-7-16-8-10-22(30)29(21(16)13-20)19-6-2-5-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyDTZFXKBBFPOZND-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.14
Rot. Bonds6

About 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide

3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide (PubChem CID 57012420) has the molecular formula C24H21N5O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide
PubChem CID57012420
Molecular FormulaC24H21N5O2
Molecular Weight411.47 g/mol
Exact Mass411.17
IUPAC Name3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2ccc3ccc(=O)n(-c4cccc(/C(N)=N/[H])c4)c3c2)c1
InChIInChI=1S/C24H21N5O2/c25-23(26)17-4-1-3-15(11-17)14-31-20-9-7-16-8-10-22(30)29(21(16)13-20)19-6-2-5-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28)
InChIKeyDTZFXKBBFPOZND-UHFFFAOYSA-N
XLogP3.14
TPSA130.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide?
The IUPAC name of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide (CID 57012420) is 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide?
The canonical SMILES for 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2ccc3ccc(=O)n(-c4cccc(/C(N)=N/[H])c4)c3c2)c1.
What is the InChIKey of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide?
The InChIKey is DTZFXKBBFPOZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2/c25-23(26)17-4-1-3-15(11-17)14-31-20-9-7-16-8-10-22(30)29(21(16)13-20)19-6-2-5-18(12-19)24(27)28/h1-13H,14H2,(H3,25,26)(H3,27,28).
What are the key properties of 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide?
3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide has a molecular weight of 411.47 g/mol, XLogP of 3.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-carbamimidoylphenyl)-2-oxoquinolin-7-yl]oxymethyl]benzenecarboximidamide is sourced from PubChem (CID 57012420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).