[3-(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

C35H45N7O5 — CID 68609549

About [3-(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-(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 68609549) has the molecular formula C35H45N7O5 and a molecular weight of 643.79 g/mol. Its IUPAC name is [3-(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-(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: 68609549
• Molecular Formula: C35H45N7O5
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.35
• IUPAC Name: [3-(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: Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCOCC3)CC2)cc2[nH]cnc12
• InChI: InChI=1S/C35H45N7O5/c1-24-20-25(21-30-32(24)37-23-36-30)22-31(33(43)40-16-14-39(15-17-40)27-9-18-46-19-10-27)47-35(45)41-11-7-28(8-12-41)42-13-6-26-4-2-3-5-29(26)38-34(42)44/h2-5,20-21,23,27-28,31H,6-19,22H2,1H3,(H,36,37)(H,38,44)
• InChIKey: FYPZEQPGWXGBRI-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 123.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(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-(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 68609549) is [3-(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-(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-(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 Cc1cc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCOCC3)CC2)cc2[nH]cnc12.

What is the InChIKey of [3-(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 FYPZEQPGWXGBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N7O5/c1-24-20-25(21-30-32(24)37-23-36-30)22-31(33(43)40-16-14-39(15-17-40)27-9-18-46-19-10-27)47-35(45)41-11-7-28(8-12-41)42-13-6-26-4-2-3-5-29(26)38-34(42)44/h2-5,20-21,23,27-28,31H,6-19,22H2,1H3,(H,36,37)(H,38,44).

What are the key properties of [3-(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-(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 643.79 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(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 68609549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).