N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide

C38H46N6O6 — CID 57311223

About N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 57311223) has the molecular formula C38H46N6O6 and a molecular weight of 682.82 g/mol. Its IUPAC name is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
• PubChem CID: 57311223
• Molecular Formula: C38H46N6O6
• Molecular Weight: 682.82 g/mol
• Exact Mass: 682.35
• IUPAC Name: N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
• SMILES: COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2ccncc2)c(C)c(OC)c1OC
• InChI: InChI=1S/C38H46N6O6/c1-26-31(22-34(47-2)36(49-4)35(26)48-3)37(46)40-23-28(27-12-15-39-16-13-27)14-19-42-17-7-18-43(21-20-42)38-41-32-8-5-6-9-33(32)44(38)24-29-10-11-30(25-45)50-29/h5-6,8-13,15-16,22,28,45H,7,14,17-21,23-25H2,1-4H3,(H,40,46)
• InChIKey: NECPTECZDJXOOZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.82
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?

The IUPAC name of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 57311223) is N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide.

What is the SMILES notation for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?

The canonical SMILES for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2ccncc2)c(C)c(OC)c1OC.

What is the InChIKey of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?

The InChIKey is NECPTECZDJXOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O6/c1-26-31(22-34(47-2)36(49-4)35(26)48-3)37(46)40-23-28(27-12-15-39-16-13-27)14-19-42-17-7-18-43(21-20-42)38-41-32-8-5-6-9-33(32)44(38)24-29-10-11-30(25-45)50-29/h5-6,8-13,15-16,22,28,45H,7,14,17-21,23-25H2,1-4H3,(H,40,46).

What are the key properties of N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?

N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 682.82 g/mol, XLogP of 5.02, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]-2-pyridin-4-ylbutyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 57311223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).