[(2R)-1-[4-(4-amino-4-methylpiperidin-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

C37H49N7O6 — CID 59258108

About [(2R)-1-[4-(4-amino-4-methylpiperidin-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-amino-4-methylpiperidin-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 59258108) has the molecular formula C37H49N7O6 and a molecular weight of 687.84 g/mol. Its IUPAC name is [(2R)-1-[4-(4-amino-4-methylpiperidin-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-amino-4-methylpiperidin-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: 59258108
• Molecular Formula: C37H49N7O6
• Molecular Weight: 687.84 g/mol
• Exact Mass: 687.37
• IUPAC Name: [(2R)-1-[4-(4-amino-4-methylpiperidin-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: Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(C)(N)CC3)CC2)cc2oc(=O)[nH]c12
• InChI: InChI=1S/C37H49N7O6/c1-24-21-25(22-30-32(24)40-35(47)49-30)23-31(33(45)42-14-8-27(9-15-42)41-19-12-37(2,38)13-20-41)50-36(48)43-16-10-28(11-17-43)44-18-7-26-5-3-4-6-29(26)39-34(44)46/h3-6,21-22,27-28,31H,7-20,23,38H2,1-2H3,(H,39,46)(H,40,47)/t31-/m1/s1
• InChIKey: HEZAIZYSLNSWGX-WJOKGBTCSA-N
• XLogP: 3.84
• TPSA: 157.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	687.84
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(4-amino-4-methylpiperidin-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-amino-4-methylpiperidin-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 59258108) is [(2R)-1-[4-(4-amino-4-methylpiperidin-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-amino-4-methylpiperidin-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-amino-4-methylpiperidin-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 Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCC(C)(N)CC3)CC2)cc2oc(=O)[nH]c12.

What is the InChIKey of [(2R)-1-[4-(4-amino-4-methylpiperidin-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 HEZAIZYSLNSWGX-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H49N7O6/c1-24-21-25(22-30-32(24)40-35(47)49-30)23-31(33(45)42-14-8-27(9-15-42)41-19-12-37(2,38)13-20-41)50-36(48)43-16-10-28(11-17-43)44-18-7-26-5-3-4-6-29(26)39-34(44)46/h3-6,21-22,27-28,31H,7-20,23,38H2,1-2H3,(H,39,46)(H,40,47)/t31-/m1/s1.

What are the key properties of [(2R)-1-[4-(4-amino-4-methylpiperidin-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-amino-4-methylpiperidin-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 687.84 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[4-(4-amino-4-methylpiperidin-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 59258108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).