[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C35H45N7O6 — CID 68609341

About [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 68609341) has the molecular formula C35H45N7O6 and a molecular weight of 659.79 g/mol. Its IUPAC name is [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-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-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 68609341
• Molecular Formula: C35H45N7O6
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.34
• IUPAC Name: [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc2[nH]c(=O)[nH]c12
• InChI: InChI=1S/C35H45N7O6/c1-23-20-24(21-29-31(23)38-33(44)36-29)22-30(32(43)40-11-7-26(8-12-40)39-16-18-47-19-17-39)48-35(46)41-13-9-27(10-14-41)42-15-6-25-4-2-3-5-28(25)37-34(42)45/h2-5,20-21,26-27,30H,6-19,22H2,1H3,(H,37,45)(H2,36,38,44)
• InChIKey: MSBVVGGKRLRLKU-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 143.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-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-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 68609341) is [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-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-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-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-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc2[nH]c(=O)[nH]c12.

What is the InChIKey of [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-1-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is MSBVVGGKRLRLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O6/c1-23-20-24(21-29-31(23)38-33(44)36-29)22-30(32(43)40-11-7-26(8-12-40)39-16-18-47-19-17-39)48-35(46)41-13-9-27(10-14-41)42-15-6-25-4-2-3-5-28(25)37-34(42)45/h2-5,20-21,26-27,30H,6-19,22H2,1H3,(H,37,45)(H2,36,38,44).

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

[3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-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 659.79 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(7-methyl-2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(4-morpholin-4-ylpiperidin-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 68609341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).