[3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H47N7O6 — CID 68674799

About [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68674799) has the molecular formula C36H47N7O6 and a molecular weight of 673.82 g/mol. Its IUPAC name is [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68674799
• Molecular Formula: C36H47N7O6
• Molecular Weight: 673.82 g/mol
• Exact Mass: 673.36
• IUPAC Name: [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COc1nc2c(C)cc(CC(OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N3CCN(C4CCOCC4)CC3)cc2[nH]1
• InChI: InChI=1S/C36H47N7O6/c1-24-21-25(22-30-32(24)39-34(37-30)47-2)23-31(33(44)41-17-15-40(16-18-41)27-10-19-48-20-11-27)49-36(46)42-12-8-28(9-13-42)43-14-7-26-5-3-4-6-29(26)38-35(43)45/h3-6,21-22,27-28,31H,7-20,23H2,1-2H3,(H,37,39)(H,38,45)
• InChIKey: KTWYNIBWCFMRPS-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 132.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.82
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68674799) is [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COc1nc2c(C)cc(CC(OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N3CCN(C4CCOCC4)CC3)cc2[nH]1.

What is the InChIKey of [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is KTWYNIBWCFMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N7O6/c1-24-21-25(22-30-32(24)39-34(37-30)47-2)23-31(33(44)41-17-15-40(16-18-41)27-10-19-48-20-11-27)49-36(46)42-12-8-28(9-13-42)43-14-7-26-5-3-4-6-29(26)38-35(43)45/h3-6,21-22,27-28,31H,7-20,23H2,1-2H3,(H,37,39)(H,38,45).

What are the key properties of [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 673.82 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methoxy-7-methyl-3H-benzimidazol-5-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 68674799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).