3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid

C33H27Cl4N7O3 — CID 167551916

About 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid

3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid (PubChem CID 167551916) has the molecular formula C33H27Cl4N7O3 and a molecular weight of 711.44 g/mol. Its IUPAC name is 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid
• PubChem CID: 167551916
• Molecular Formula: C33H27Cl4N7O3
• Molecular Weight: 711.44 g/mol
• Exact Mass: 709.09
• IUPAC Name: 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid
• SMILES: NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3Cl)ccc12.O=C(O)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C17H13Cl2N3O.C10H11N3.C6H3Cl2NO2/c18-12-8-14(16(19)22-9-12)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;7-3-1-4(6(10)11)5(8)9-2-3/h1,3,5-9H,2,4H2,(H2,20,21);1-5H,6,11H2,(H2,12,13);1-2H,(H,10,11)
• InChIKey: CNBYWXHFEQONAD-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 183.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.44
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid?

The IUPAC name of 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid (CID 167551916) is 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid.

What is the SMILES notation for 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid?

The canonical SMILES for 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid is NCc1ccc2c(N)nccc2c1.Nc1nccc2cc(CCC(=O)c3cc(Cl)cnc3Cl)ccc12.O=C(O)c1cc(Cl)cnc1Cl.

What is the InChIKey of 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid?

The InChIKey is CNBYWXHFEQONAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O.C10H11N3.C6H3Cl2NO2/c18-12-8-14(16(19)22-9-12)15(23)4-2-10-1-3-13-11(7-10)5-6-21-17(13)20;11-6-7-1-2-9-8(5-7)3-4-13-10(9)12;7-3-1-4(6(10)11)5(8)9-2-3/h1,3,5-9H,2,4H2,(H2,20,21);1-5H,6,11H2,(H2,12,13);1-2H,(H,10,11).

What are the key properties of 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid?

3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid has a molecular weight of 711.44 g/mol, XLogP of 7.70, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-aminoisoquinolin-6-yl)-1-(2,5-dichloro-3-pyridinyl)propan-1-one;6-(aminomethyl)isoquinolin-1-amine;2,5-dichloropyridine-3-carboxylic acid is sourced from PubChem (CID 167551916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).