[(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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

C38H51N5O8 — CID 59258317

About [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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-hydroxy-4-(hydroxymethyl)piperidin-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 59258317) has the molecular formula C38H51N5O8 and a molecular weight of 705.85 g/mol. Its IUPAC name is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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-hydroxy-4-(hydroxymethyl)piperidin-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: 59258317
• Molecular Formula: C38H51N5O8
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.37
• IUPAC Name: [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2c1OCCO2
• InChI: InChI=1S/C38H51N5O8/c1-26-22-27(23-32-34(26)50-21-20-49-32)24-33(35(45)41-13-7-29(8-14-41)40-18-11-38(48,25-44)12-19-40)51-37(47)42-15-9-30(10-16-42)43-17-6-28-4-2-3-5-31(28)39-36(43)46/h2-5,22-23,29-30,33,44,48H,6-21,24-25H2,1H3,(H,39,46)/t33-/m1/s1
• InChIKey: GKWSKZBOLLESKG-MGBGTMOVSA-N
• XLogP: 3.18
• TPSA: 144.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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-hydroxy-4-(hydroxymethyl)piperidin-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 59258317) is [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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-hydroxy-4-(hydroxymethyl)piperidin-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-hydroxy-4-(hydroxymethyl)piperidin-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 Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(O)(CO)CC3)CC2)cc2c1OCCO2.

What is the InChIKey of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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 GKWSKZBOLLESKG-MGBGTMOVSA-N. The full InChI is InChI=1S/C38H51N5O8/c1-26-22-27(23-32-34(26)50-21-20-49-32)24-33(35(45)41-13-7-29(8-14-41)40-18-11-38(48,25-44)12-19-40)51-37(47)42-15-9-30(10-16-42)43-17-6-28-4-2-3-5-31(28)39-36(43)46/h2-5,22-23,29-30,33,44,48H,6-21,24-25H2,1H3,(H,39,46)/t33-/m1/s1.

What are the key properties of [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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-hydroxy-4-(hydroxymethyl)piperidin-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 705.85 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-[4-hydroxy-4-(hydroxymethyl)piperidin-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 59258317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).