3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid

C22H21N5O4 — CID 158168227

About 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid (PubChem CID 158168227) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid
• PubChem CID: 158168227
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid
• SMILES: NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1ccc2nc[nH]c2c1
• InChI: InChI=1S/C14H15N3O2.C8H6N2O2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-2,5H,3-4,6-7,15-16H2;1-4H,(H,9,10)(H,11,12)
• InChIKey: FXCPBQHHZLWMLD-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 155.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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;3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid (CID 158168227) is 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic 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;3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid is NCc1ccc2c(c1)CN(c1c(N)c(=O)c1=O)CC2.O=C(O)c1ccc2nc[nH]c2c1.

What is the InChIKey of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid?

The InChIKey is FXCPBQHHZLWMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2.C8H6N2O2/c15-6-8-1-2-9-3-4-17(7-10(9)5-8)12-11(16)13(18)14(12)19;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h1-2,5H,3-4,6-7,15-16H2;1-4H,(H,9,10)(H,11,12).

What are the key properties of 3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid?

3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3H-benzimidazole-5-carboxylic acid has a molecular weight of 419.44 g/mol, XLogP of 1.15, 3 rotatable bonds, 4 hydrogen bond donors, and 7 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;3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 158168227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).