[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C36H50N5O6+ — CID 91041235

About [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 91041235) has the molecular formula C36H50N5O6+ and a molecular weight of 648.83 g/mol. Its IUPAC name is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-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: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 91041235
• Molecular Formula: C36H50N5O6+
• Molecular Weight: 648.83 g/mol
• Exact Mass: 648.38
• IUPAC Name: [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-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)[N@+]2(C3CCNCC3)CCC[C@@H](O)C2)cc(C)c1O
• InChI: InChI=1S/C36H49N5O6/c1-24-20-26(21-25(2)33(24)43)22-32(34(44)41(19-5-7-30(42)23-41)29-9-14-37-15-10-29)47-36(46)39-16-12-28(13-17-39)40-18-11-27-6-3-4-8-31(27)38-35(40)45/h3-4,6,8,20-21,28-30,32,37,42H,5,7,9-19,22-23H2,1-2H3,(H-,38,43,45)/p+1/t30-,32-,41-/m1/s1
• InChIKey: UWUMRGANDVKIAN-VLIJFWSFSA-O
• XLogP: 3.86
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.83
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-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 [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 91041235) is [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-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 [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-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 [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-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)[N@+]2(C3CCNCC3)CCC[C@@H](O)C2)cc(C)c1O.

What is the InChIKey of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is UWUMRGANDVKIAN-VLIJFWSFSA-O. The full InChI is InChI=1S/C36H49N5O6/c1-24-20-26(21-25(2)33(24)43)22-32(34(44)41(19-5-7-30(42)23-41)29-9-14-37-15-10-29)47-36(46)39-16-12-28(13-17-39)40-18-11-27-6-3-4-8-31(27)38-35(40)45/h3-4,6,8,20-21,28-30,32,37,42H,5,7,9-19,22-23H2,1-2H3,(H-,38,43,45)/p+1/t30-,32-,41-/m1/s1.

What are the key properties of [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-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 648.83 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[(1R,3R)-3-hydroxy-1-piperidin-4-ylpiperidin-1-ium-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 91041235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).