[(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C38H51N5O7 — CID 59258061

About [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258061) has the molecular formula C38H51N5O7 and a molecular weight of 689.85 g/mol. Its IUPAC name is [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258061
• Molecular Formula: C38H51N5O7
• Molecular Weight: 689.85 g/mol
• Exact Mass: 689.38
• IUPAC Name: [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: COC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)OCCO4)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C38H51N5O7/c1-26-23-27(24-33-35(26)49-22-21-48-33)25-34(36(44)41-14-8-29(9-15-41)40-18-12-31(47-2)13-19-40)50-38(46)42-16-10-30(11-17-42)43-20-7-28-5-3-4-6-32(28)39-37(43)45/h3-6,23-24,29-31,34H,7-22,25H2,1-2H3,(H,39,45)/t34-/m1/s1
• InChIKey: UZBSZLJECPEWJF-UUWRZZSWSA-N
• XLogP: 4.47
• TPSA: 113.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.85
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258061) is [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is COC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4c(c3)OCCO4)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is UZBSZLJECPEWJF-UUWRZZSWSA-N. The full InChI is InChI=1S/C38H51N5O7/c1-26-23-27(24-33-35(26)49-22-21-48-33)25-34(36(44)41-14-8-29(9-15-41)40-18-12-31(47-2)13-19-40)50-38(46)42-16-10-30(11-17-42)43-20-7-28-5-3-4-6-32(28)39-37(43)45/h3-6,23-24,29-31,34H,7-22,25H2,1-2H3,(H,39,45)/t34-/m1/s1.

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

[(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 689.85 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-7-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 59258061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).