ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate

C29H28N4O4 — CID 23296403

IUPACethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2cc(C)c3ccc(N(CC(=O)OCC)C(=O)c4ccccc4)cc3n2)cc1
InChIInChI=1S/C29H28N4O4/c1-3-36-27(34)17-33(29(35)21-7-5-4-6-8-21)23-11-14-25-19(2)15-22(32-26(25)16-23)18-37-24-12-9-20(10-13-24)28(30)31/h4-16H,3,17-18H2,1-2H3,(H3,30,31)
InChIKeyGUFOSAFAGVPOIA-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.62
Rot. Bonds9

About ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate

ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate (PubChem CID 23296403) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
PubChem CID23296403
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Nameethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(OCc2cc(C)c3ccc(N(CC(=O)OCC)C(=O)c4ccccc4)cc3n2)cc1
InChIInChI=1S/C29H28N4O4/c1-3-36-27(34)17-33(29(35)21-7-5-4-6-8-21)23-11-14-25-19(2)15-22(32-26(25)16-23)18-37-24-12-9-20(10-13-24)28(30)31/h4-16H,3,17-18H2,1-2H3,(H3,30,31)
InChIKeyGUFOSAFAGVPOIA-UHFFFAOYSA-N
XLogP4.62
TPSA118.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
The IUPAC name of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate (CID 23296403) is ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
The canonical SMILES for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate is [H]/N=C(\N)c1ccc(OCc2cc(C)c3ccc(N(CC(=O)OCC)C(=O)c4ccccc4)cc3n2)cc1.
What is the InChIKey of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
The InChIKey is GUFOSAFAGVPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c1-3-36-27(34)17-33(29(35)21-7-5-4-6-8-21)23-11-14-25-19(2)15-22(32-26(25)16-23)18-37-24-12-9-20(10-13-24)28(30)31/h4-16H,3,17-18H2,1-2H3,(H3,30,31).
What are the key properties of ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate?
ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate has a molecular weight of 496.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzoyl-[2-[(4-carbamimidoylphenoxy)methyl]-4-methylquinolin-7-yl]amino]acetate is sourced from PubChem (CID 23296403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).