N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide

C25H27N7O — CID 59694122

About N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide

N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide (PubChem CID 59694122) has the molecular formula C25H27N7O and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
• PubChem CID: 59694122
• Molecular Formula: C25H27N7O
• Molecular Weight: 441.54 g/mol
• Exact Mass: 441.23
• IUPAC Name: N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
• SMILES: O=C(NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1cnccn1
• InChI: InChI=1S/C25H27N7O/c33-25(21-16-26-13-14-27-21)29-12-5-15-32(17-23-30-19-8-1-2-9-20(19)31-23)22-10-3-6-18-7-4-11-28-24(18)22/h1-2,4,7-9,11,13-14,16,22H,3,5-6,10,12,15,17H2,(H,29,33)(H,30,31)
• InChIKey: FSAHHTJZAFGYLL-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.54
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide?

The IUPAC name of N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide (CID 59694122) is N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide is O=C(NCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21)c1cnccn1.

What is the InChIKey of N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide?

The InChIKey is FSAHHTJZAFGYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O/c33-25(21-16-26-13-14-27-21)29-12-5-15-32(17-23-30-19-8-1-2-9-20(19)31-23)22-10-3-6-18-7-4-11-28-24(18)22/h1-2,4,7-9,11,13-14,16,22H,3,5-6,10,12,15,17H2,(H,29,33)(H,30,31).

What are the key properties of N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide?

N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 59694122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).