2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid

C37H48N4O5 — CID 175517794

About 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid

2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid (PubChem CID 175517794) has the molecular formula C37H48N4O5 and a molecular weight of 628.81 g/mol. Its IUPAC name is 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid
• PubChem CID: 175517794
• Molecular Formula: C37H48N4O5
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.36
• IUPAC Name: 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid
• SMILES: COc1cc2nc(C3(OCCCN4CCOCC4)C=CC=C(c4ccccc4)C3C)n(C)c2cc1CN1CCCCC1CC(=O)O
• InChI: InChI=1S/C37H48N4O5/c1-27-31(28-11-5-4-6-12-28)14-9-15-37(27,46-20-10-16-40-18-21-45-22-19-40)36-38-32-25-34(44-3)29(23-33(32)39(36)2)26-41-17-8-7-13-30(41)24-35(42)43/h4-6,9,11-12,14-15,23,25,27,30H,7-8,10,13,16-22,24,26H2,1-3H3,(H,42,43)
• InChIKey: NGKRRHMWFJBGEM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 89.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid?

The IUPAC name of 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid (CID 175517794) is 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid.

What is the SMILES notation for 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid?

The canonical SMILES for 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid is COc1cc2nc(C3(OCCCN4CCOCC4)C=CC=C(c4ccccc4)C3C)n(C)c2cc1CN1CCCCC1CC(=O)O.

What is the InChIKey of 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid?

The InChIKey is NGKRRHMWFJBGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O5/c1-27-31(28-11-5-4-6-12-28)14-9-15-37(27,46-20-10-16-40-18-21-45-22-19-40)36-38-32-25-34(44-3)29(23-33(32)39(36)2)26-41-17-8-7-13-30(41)24-35(42)43/h4-6,9,11-12,14-15,23,25,27,30H,7-8,10,13,16-22,24,26H2,1-3H3,(H,42,43).

What are the key properties of 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid?

2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid has a molecular weight of 628.81 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[6-methoxy-3-methyl-2-[6-methyl-1-(3-morpholin-4-ylpropoxy)-5-phenylcyclohexa-2,4-dien-1-yl]benzimidazol-5-yl]methyl]piperidin-2-yl]acetic acid is sourced from PubChem (CID 175517794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).