2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide

C26H36N6O2S — CID 139296960

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide (PubChem CID 139296960) has the molecular formula C26H36N6O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide
• PubChem CID: 139296960
• Molecular Formula: C26H36N6O2S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.26
• IUPAC Name: 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide
• SMILES: CSNC(CNC(=O)c1ccnc(NC2CCN(C(C)=O)CC2)c1)CN1CCc2ccccc2C1
• InChI: InChI=1S/C26H36N6O2S/c1-19(33)32-13-9-23(10-14-32)29-25-15-21(7-11-27-25)26(34)28-16-24(30-35-2)18-31-12-8-20-5-3-4-6-22(20)17-31/h3-7,11,15,23-24,30H,8-10,12-14,16-18H2,1-2H3,(H,27,29)(H,28,34)
• InChIKey: DWDCGCMDFPDEMY-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 89.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide?

The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide (CID 139296960) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide is CSNC(CNC(=O)c1ccnc(NC2CCN(C(C)=O)CC2)c1)CN1CCc2ccccc2C1.

What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide?

The InChIKey is DWDCGCMDFPDEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2S/c1-19(33)32-13-9-23(10-14-32)29-25-15-21(7-11-27-25)26(34)28-16-24(30-35-2)18-31-12-8-20-5-3-4-6-22(20)17-31/h3-7,11,15,23-24,30H,8-10,12-14,16-18H2,1-2H3,(H,27,29)(H,28,34).

What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide?

2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylsulfanylamino)propyl]pyridine-4-carboxamide is sourced from PubChem (CID 139296960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).