1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C24H40IN5O — CID 111570438

About 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570438) has the molecular formula C24H40IN5O and a molecular weight of 541.52 g/mol. Its IUPAC name is 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111570438
• Molecular Formula: C24H40IN5O
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.23
• IUPAC Name: 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: C/N=C(\NCC1(C(=O)N(C)C)CCCC1)NCC(C)(C)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C24H39N5O.HI/c1-23(2,29-15-12-19-10-6-7-11-20(19)16-29)17-26-22(25-3)27-18-24(13-8-9-14-24)21(30)28(4)5;/h6-7,10-11H,8-9,12-18H2,1-5H3,(H2,25,26,27);1H
• InChIKey: VZLLSYLZWSGZRP-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570438) is 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is C/N=C(\NCC1(C(=O)N(C)C)CCCC1)NCC(C)(C)N1CCc2ccccc2C1.I.

What is the InChIKey of 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is VZLLSYLZWSGZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O.HI/c1-23(2,29-15-12-19-10-6-7-11-20(19)16-29)17-26-22(25-3)27-18-24(13-8-9-14-24)21(30)28(4)5;/h6-7,10-11H,8-9,12-18H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 541.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).