4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide

C26H28ClN7O — CID 58996992

About 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide

4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide (PubChem CID 58996992) has the molecular formula C26H28ClN7O and a molecular weight of 490.01 g/mol. Its IUPAC name is 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide
• PubChem CID: 58996992
• Molecular Formula: C26H28ClN7O
• Molecular Weight: 490.01 g/mol
• Exact Mass: 489.20
• IUPAC Name: 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide
• SMILES: Cc1cc(Cl)cnc1CN(Cc1nccc2ccccc12)C1CCN(C(=O)Nc2ncc[nH]2)CC1
• InChI: InChI=1S/C26H28ClN7O/c1-18-14-20(27)15-31-23(18)16-34(17-24-22-5-3-2-4-19(22)6-9-28-24)21-7-12-33(13-8-21)26(35)32-25-29-10-11-30-25/h2-6,9-11,14-15,21H,7-8,12-13,16-17H2,1H3,(H2,29,30,32,35)
• InChIKey: IXXPRPQYNPNFTQ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.01
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide?

The IUPAC name of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide (CID 58996992) is 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide?

The canonical SMILES for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide is Cc1cc(Cl)cnc1CN(Cc1nccc2ccccc12)C1CCN(C(=O)Nc2ncc[nH]2)CC1.

What is the InChIKey of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide?

The InChIKey is IXXPRPQYNPNFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O/c1-18-14-20(27)15-31-23(18)16-34(17-24-22-5-3-2-4-19(22)6-9-28-24)21-7-12-33(13-8-21)26(35)32-25-29-10-11-30-25/h2-6,9-11,14-15,21H,7-8,12-13,16-17H2,1H3,(H2,29,30,32,35).

What are the key properties of 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide?

4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide has a molecular weight of 490.01 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-chloro-3-methyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]-N-(1H-imidazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 58996992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).