1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide

C24H35N5O2 — CID 166702458

About 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide

1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide (PubChem CID 166702458) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
• PubChem CID: 166702458
• Molecular Formula: C24H35N5O2
• Molecular Weight: 425.58 g/mol
• Exact Mass: 425.28
• IUPAC Name: 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide
• SMILES: CNN(C)/C=C(\C)c1ccc2cnc(NC(=O)C3CCN(CC(C)(C)O)CC3)cc2c1
• InChI: InChI=1S/C24H35N5O2/c1-17(15-28(5)25-4)19-6-7-20-14-26-22(13-21(20)12-19)27-23(30)18-8-10-29(11-9-18)16-24(2,3)31/h6-7,12-15,18,25,31H,8-11,16H2,1-5H3,(H,26,27,30)/b17-15+
• InChIKey: SNZXSEQCWQNGAV-BMRADRMJSA-N
• XLogP: 3.08
• TPSA: 80.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?

The IUPAC name of 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide (CID 166702458) is 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide is CNN(C)/C=C(\C)c1ccc2cnc(NC(=O)C3CCN(CC(C)(C)O)CC3)cc2c1.

What is the InChIKey of 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?

The InChIKey is SNZXSEQCWQNGAV-BMRADRMJSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-17(15-28(5)25-4)19-6-7-20-14-26-22(13-21(20)12-19)27-23(30)18-8-10-29(11-9-18)16-24(2,3)31/h6-7,12-15,18,25,31H,8-11,16H2,1-5H3,(H,26,27,30)/b17-15+.

What are the key properties of 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide?

1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide has a molecular weight of 425.58 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxy-2-methylpropyl)-N-[6-[(E)-1-[methyl(methylamino)amino]prop-1-en-2-yl]isoquinolin-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 166702458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).