[(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H48N6O7 — CID 59258067

About [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 59258067) has the molecular formula C37H48N6O7 and a molecular weight of 688.83 g/mol. Its IUPAC name is [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 59258067
• Molecular Formula: C37H48N6O7
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.36
• IUPAC Name: [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C37H48N6O7/c1-24-21-25(22-31-33(24)39-36(46)49-31)23-32(34(44)41-14-8-27(9-15-41)40-18-12-29(48-2)13-19-40)50-37(47)42-16-10-28(11-17-42)43-20-7-26-5-3-4-6-30(26)38-35(43)45/h3-6,21-22,27-29,32H,7-20,23H2,1-2H3,(H,38,45)(H,39,46)/t32-/m1/s1
• InChIKey: DGZSGGRJGKHGQQ-JGCGQSQUSA-N
• XLogP: 4.13
• TPSA: 140.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 59258067) is [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-yl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is DGZSGGRJGKHGQQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H48N6O7/c1-24-21-25(22-31-33(24)39-36(46)49-31)23-32(34(44)41-14-8-27(9-15-41)40-18-12-29(48-2)13-19-40)50-37(47)42-16-10-28(11-17-42)43-20-7-26-5-3-4-6-30(26)38-35(43)45/h3-6,21-22,27-29,32H,7-20,23H2,1-2H3,(H,38,45)(H,39,46)/t32-/m1/s1.

What are the key properties of [(2R)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]-3-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 688.83 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 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-(4-methyl-2-oxo-3H-1,3-benzoxazol-6-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 59258067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).