2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid

C27H24N4O4 — CID 10479744

IUPAC2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C)c3ccc(-c4cc(C(=O)NCC(=O)O)ccc4C)cc3n2)cc1
InChIInChI=1S/C27H24N4O4/c1-15-3-4-19(27(34)30-14-25(32)33)12-22(15)18-7-10-21-16(2)11-24(31-23(21)13-18)35-20-8-5-17(6-9-20)26(28)29/h3-13H,14H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)
InChIKeyOLEHBYNENBSTHW-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.41
Rot. Bonds7

About 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid

2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid (PubChem CID 10479744) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid
PubChem CID10479744
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid
SMILES[H]/N=C(\N)c1ccc(Oc2cc(C)c3ccc(-c4cc(C(=O)NCC(=O)O)ccc4C)cc3n2)cc1
InChIInChI=1S/C27H24N4O4/c1-15-3-4-19(27(34)30-14-25(32)33)12-22(15)18-7-10-21-16(2)11-24(31-23(21)13-18)35-20-8-5-17(6-9-20)26(28)29/h3-13H,14H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33)
InChIKeyOLEHBYNENBSTHW-UHFFFAOYSA-N
XLogP4.41
TPSA138.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.41
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 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid (CID 10479744) is 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid is [H]/N=C(\N)c1ccc(Oc2cc(C)c3ccc(-c4cc(C(=O)NCC(=O)O)ccc4C)cc3n2)cc1.
What is the InChIKey of 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid?
The InChIKey is OLEHBYNENBSTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-15-3-4-19(27(34)30-14-25(32)33)12-22(15)18-7-10-21-16(2)11-24(31-23(21)13-18)35-20-8-5-17(6-9-20)26(28)29/h3-13H,14H2,1-2H3,(H3,28,29)(H,30,34)(H,32,33).
What are the key properties of 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid?
2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid has a molecular weight of 468.51 g/mol, XLogP of 4.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-carbamimidoylphenoxy)-4-methylquinolin-7-yl]-4-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 10479744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).