2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide

C38H46N6O5 — CID 136596577

About 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide

2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide (PubChem CID 136596577) has the molecular formula C38H46N6O5 and a molecular weight of 666.82 g/mol. Its IUPAC name is 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide
• PubChem CID: 136596577
• Molecular Formula: C38H46N6O5
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.35
• IUPAC Name: 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide
• SMILES: CCCc1nc2cccc(NC(=O)c3ccc(C(=O)N(C)c4ccc(C)cc4OCCCCC(=C=O)N4CCN(C)CC4)cc3OC)c2[nH]1
• InChI: InChI=1S/C38H46N6O5/c1-6-10-35-39-30-12-9-13-31(36(30)41-35)40-37(46)29-16-15-27(24-33(29)48-5)38(47)43(4)32-17-14-26(2)23-34(32)49-22-8-7-11-28(25-45)44-20-18-42(3)19-21-44/h9,12-17,23-24H,6-8,10-11,18-22H2,1-5H3,(H,39,41)(H,40,46)
• InChIKey: RLHLQPMQWDNFBV-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide?

The IUPAC name of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide (CID 136596577) is 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide.

What is the SMILES notation for 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide?

The canonical SMILES for 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide is CCCc1nc2cccc(NC(=O)c3ccc(C(=O)N(C)c4ccc(C)cc4OCCCCC(=C=O)N4CCN(C)CC4)cc3OC)c2[nH]1.

What is the InChIKey of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide?

The InChIKey is RLHLQPMQWDNFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O5/c1-6-10-35-39-30-12-9-13-31(36(30)41-35)40-37(46)29-16-15-27(24-33(29)48-5)38(47)43(4)32-17-14-26(2)23-34(32)49-22-8-7-11-28(25-45)44-20-18-42(3)19-21-44/h9,12-17,23-24H,6-8,10-11,18-22H2,1-5H3,(H,39,41)(H,40,46).

What are the key properties of 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide?

2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide has a molecular weight of 666.82 g/mol, XLogP of 5.87, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-4-N-methyl-4-N-[4-methyl-2-[5-(4-methylpiperazin-1-yl)-6-oxohex-5-enoxy]phenyl]-1-N-(2-propyl-3H-benzimidazol-4-yl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 136596577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).