3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid

C24H24N4O6 — CID 161324934

About 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid (PubChem CID 161324934) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid.

Molecular Properties

• Compound Name: 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
• PubChem CID: 161324934
• Molecular Formula: C24H24N4O6
• Molecular Weight: 464.48 g/mol
• Exact Mass: 464.17
• IUPAC Name: 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid
• SMILES: NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)CC1Oc2ccccc2NC1=O
• InChI: InChI=1S/C14H15N3O2.C10H9NO4/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-2,5H,3-4,6-7,15-16H2;1-4,8H,5H2,(H,11,14)(H,12,13)
• InChIKey: VKQJBJWAPYGXLH-UHFFFAOYSA-N
• XLogP: 0.75
• TPSA: 165.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.48
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?

The IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid (CID 161324934) is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid.

What is the SMILES notation for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?

The canonical SMILES for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid is NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)CC1Oc2ccccc2NC1=O.

What is the InChIKey of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?

The InChIKey is VKQJBJWAPYGXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C10H9NO4/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;12-9(13)5-8-10(14)11-6-3-1-2-4-7(6)15-8/h1-2,5H,3-4,6-7,15-16H2;1-4,8H,5H2,(H,11,14)(H,12,13).

What are the key properties of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid?

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid has a molecular weight of 464.48 g/mol, XLogP of 0.75, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetic acid is sourced from PubChem (CID 161324934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).