1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

C24H33IN6O — CID 110947425

About 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide

1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 110947425) has the molecular formula C24H33IN6O and a molecular weight of 548.47 g/mol. Its IUPAC name is 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• PubChem CID: 110947425
• Molecular Formula: C24H33IN6O
• Molecular Weight: 548.47 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C24H32N6O.HI/c1-2-26-24(30-15-9-18-6-3-4-7-21(18)17-30)28-16-20-8-5-12-27-23(20)29-13-10-19(11-14-29)22(25)31;/h3-8,12,19H,2,9-11,13-17H2,1H3,(H2,25,31)(H,26,28);1H
• InChIKey: IVHXTGUGEHGSPJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 86.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.47
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide (CID 110947425) is 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide.

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

The canonical SMILES for 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCC(C(N)=O)CC1)N1CCc2ccccc2C1.I.

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

The InChIKey is IVHXTGUGEHGSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O.HI/c1-2-26-24(30-15-9-18-6-3-4-7-21(18)17-30)28-16-20-8-5-12-27-23(20)29-13-10-19(11-14-29)22(25)31;/h3-8,12,19H,2,9-11,13-17H2,1H3,(H2,25,31)(H,26,28);1H.

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

1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 548.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 110947425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).