methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate

C26H23N3O4 — CID 71502562

IUPACmethyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate
SMILESC=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C26H23N3O4/c1-16-14-29(25(31)20-12-11-19(13-21(16)20)26(32)33-2)15-17-7-9-18(10-8-17)24(30)28-23-6-4-3-5-22(23)27/h3-13H,1,14-15,27H2,2H3,(H,28,30)
InChIKeyUNYJLZBOHYJAAL-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.98
Rot. Bonds5

About methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate

methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate (PubChem CID 71502562) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate
PubChem CID71502562
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Namemethyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate
SMILESC=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccc(C(=O)OC)cc21
InChIInChI=1S/C26H23N3O4/c1-16-14-29(25(31)20-12-11-19(13-21(16)20)26(32)33-2)15-17-7-9-18(10-8-17)24(30)28-23-6-4-3-5-22(23)27/h3-13H,1,14-15,27H2,2H3,(H,28,30)
InChIKeyUNYJLZBOHYJAAL-UHFFFAOYSA-N
XLogP3.98
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate?
The IUPAC name of methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate (CID 71502562) is methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate.
What is the SMILES notation for methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate?
The canonical SMILES for methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate is C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate?
The InChIKey is UNYJLZBOHYJAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-16-14-29(25(31)20-12-11-19(13-21(16)20)26(32)33-2)15-17-7-9-18(10-8-17)24(30)28-23-6-4-3-5-22(23)27/h3-13H,1,14-15,27H2,2H3,(H,28,30).
What are the key properties of methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate?
methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate has a molecular weight of 441.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-methylidene-1-oxo-3H-isoquinoline-6-carboxylate is sourced from PubChem (CID 71502562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).