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

C40H47N5O8 — CID 21223692

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

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (PubChem CID 21223692) has the molecular formula C40H47N5O8 and a molecular weight of 725.84 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• PubChem CID: 21223692
• Molecular Formula: C40H47N5O8
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.34
• IUPAC Name: N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
• SMILES: COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2ccc3c(c2)OCO3)cc(OC)c1OC
• InChI: InChI=1S/C40H47N5O8/c1-42(39(47)29-21-36(48-2)38(50-4)37(22-29)49-3)23-28(27-10-13-34-35(20-27)52-26-51-34)14-17-43-15-7-16-44(19-18-43)40-41-32-8-5-6-9-33(32)45(40)24-30-11-12-31(25-46)53-30/h5-6,8-13,20-22,28,46H,7,14-19,23-26H2,1-4H3
• InChIKey: SJTBDKAOBNQZDW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 124.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide (CID 21223692) is N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide.

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

The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is COc1cc(C(=O)N(C)CC(CCN2CCCN(c3nc4ccccc4n3Cc3ccc(CO)o3)CC2)c2ccc3c(c2)OCO3)cc(OC)c1OC.

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

The InChIKey is SJTBDKAOBNQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O8/c1-42(39(47)29-21-36(48-2)38(50-4)37(22-29)49-3)23-28(27-10-13-34-35(20-27)52-26-51-34)14-17-43-15-7-16-44(19-18-43)40-41-32-8-5-6-9-33(32)45(40)24-30-11-12-31(25-46)53-30/h5-6,8-13,20-22,28,46H,7,14-19,23-26H2,1-4H3.

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

N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide has a molecular weight of 725.84 g/mol, XLogP of 5.38, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-benzodioxol-5-yl)-4-[4-[1-[[5-(hydroxymethyl)furan-2-yl]methyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide is sourced from PubChem (CID 21223692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).