ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

C19H18N2O4 — CID 21490780

IUPACethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccc(N)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H18N2O4/c1-2-25-19(24)16-14-5-3-4-6-15(14)17(22)21(18(16)23)11-12-7-9-13(20)10-8-12/h3-10,16H,2,11,20H2,1H3
InChIKeyYBMQZDIAJSJSSQ-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.10
Rot. Bonds4

About ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 21490780) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
PubChem CID21490780
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Nameethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
SMILESCCOC(=O)C1C(=O)N(Cc2ccc(N)cc2)C(=O)c2ccccc21
InChIInChI=1S/C19H18N2O4/c1-2-25-19(24)16-14-5-3-4-6-15(14)17(22)21(18(16)23)11-12-7-9-13(20)10-8-12/h3-10,16H,2,11,20H2,1H3
InChIKeyYBMQZDIAJSJSSQ-UHFFFAOYSA-N
XLogP2.10
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The IUPAC name of ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 21490780) is ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The canonical SMILES for ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(Cc2ccc(N)cc2)C(=O)c2ccccc21.
What is the InChIKey of ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
The InChIKey is YBMQZDIAJSJSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-2-25-19(24)16-14-5-3-4-6-15(14)17(22)21(18(16)23)11-12-7-9-13(20)10-8-12/h3-10,16H,2,11,20H2,1H3.
What are the key properties of ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?
ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 338.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-aminophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).