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

C24H40IN5O3 — CID 111268842

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

1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111268842) has the molecular formula C24H40IN5O3 and a molecular weight of 573.52 g/mol. Its IUPAC name is 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 111268842
• Molecular Formula: C24H40IN5O3
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.22
• IUPAC Name: 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C24H39N5O3.HI/c1-4-26-24(27-10-5-6-11-28-12-7-18(8-13-28)23(25)30)29-14-9-19-15-21(31-2)22(32-3)16-20(19)17-29;/h15-16,18H,4-14,17H2,1-3H3,(H2,25,30)(H,26,27);1H
• InChIKey: RIHFTIPOSXTGRG-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	2.62
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 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111268842) is 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\CCCCN1CCC(C(N)=O)CC1)N1CCc2cc(OC)c(OC)cc2C1.I.

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

The InChIKey is RIHFTIPOSXTGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O3.HI/c1-4-26-24(27-10-5-6-11-28-12-7-18(8-13-28)23(25)30)29-14-9-19-15-21(31-2)22(32-3)16-20(19)17-29;/h15-16,18H,4-14,17H2,1-3H3,(H2,25,30)(H,26,27);1H.

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

1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 573.52 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111268842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).