N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C22H30IN5O3 — CID 111268810

About N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111268810) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• PubChem CID: 111268810
• Molecular Formula: C22H30IN5O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.14
• IUPAC Name: N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCNC(=O)c1cccnc1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C22H29N5O3.HI/c1-4-24-22(26-10-9-25-21(28)17-6-5-8-23-14-17)27-11-7-16-12-19(29-2)20(30-3)13-18(16)15-27;/h5-6,8,12-14H,4,7,9-11,15H2,1-3H3,(H,24,26)(H,25,28);1H
• InChIKey: MFCAWCADXFEFDA-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 88.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The IUPAC name of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111268810) is N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The canonical SMILES for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN/C(=N\CCNC(=O)c1cccnc1)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

The InChIKey is MFCAWCADXFEFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-4-24-22(26-10-9-25-21(28)17-6-5-8-23-14-17)27-11-7-16-12-19(29-2)20(30-3)13-18(16)15-27;/h5-6,8,12-14H,4,7,9-11,15H2,1-3H3,(H,24,26)(H,25,28);1H.

What are the key properties of N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide?

N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111268810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).