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

C30H37N7O — CID 155486128

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

N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide (PubChem CID 155486128) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide
• PubChem CID: 155486128
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide
• SMILES: O=C(NCCCN(CCCCCC1CCCc2cccnc21)Cc1nc2ccccc2[nH]1)c1cnccn1
• InChI: InChI=1S/C30H37N7O/c38-30(27-21-31-17-18-32-27)34-16-8-20-37(22-28-35-25-13-3-4-14-26(25)36-28)19-5-1-2-9-23-10-6-11-24-12-7-15-33-29(23)24/h3-4,7,12-15,17-18,21,23H,1-2,5-6,8-11,16,19-20,22H2,(H,34,38)(H,35,36)
• InChIKey: ABYBDLBCFCNJPB-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.05
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-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide?

The IUPAC name of N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide (CID 155486128) is N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide.

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

The canonical SMILES for N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide is O=C(NCCCN(CCCCCC1CCCc2cccnc21)Cc1nc2ccccc2[nH]1)c1cnccn1.

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

The InChIKey is ABYBDLBCFCNJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c38-30(27-21-31-17-18-32-27)34-16-8-20-37(22-28-35-25-13-3-4-14-26(25)36-28)19-5-1-2-9-23-10-6-11-24-12-7-15-33-29(23)24/h3-4,7,12-15,17-18,21,23H,1-2,5-6,8-11,16,19-20,22H2,(H,34,38)(H,35,36).

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

N-[3-[1H-benzimidazol-2-ylmethyl-[5-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 5.05, 13 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-(5,6,7,8-tetrahydroquinolin-8-yl)pentyl]amino]propyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155486128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).