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

C36H50N5O5+ — CID 90721326

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

(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate (PubChem CID 90721326) has the molecular formula C36H50N5O5+ and a molecular weight of 632.83 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate
• PubChem CID: 90721326
• Molecular Formula: C36H50N5O5+
• Molecular Weight: 632.83 g/mol
• Exact Mass: 632.38
• IUPAC Name: (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate
• SMILES: Cc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@]2(CC=O)[N+]2(C3CCNCC3)CCCCC2)cc(C)c1O
• InChI: InChI=1S/C36H49N5O5/c1-26-22-28(23-27(2)33(26)43)25-46-35(45)40-18-13-30(39-17-12-29-8-4-5-9-32(29)38-34(39)44)24-36(40,14-21-42)41(19-6-3-7-20-41)31-10-15-37-16-11-31/h4-5,8-9,21-23,30-31,37H,3,6-7,10-20,24-25H2,1-2H3,(H-,38,43,44)/p+1/t30-,36+/m1/s1
• InChIKey: JHOCSYHZMCNESU-GERKYKROSA-O
• XLogP: 5.24
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.83
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate (CID 90721326) is (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate?

The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate is Cc1cc(COC(=O)N2CC[C@@H](N3CCc4ccccc4NC3=O)C[C@]2(CC=O)[N+]2(C3CCNCC3)CCCCC2)cc(C)c1O.

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

The InChIKey is JHOCSYHZMCNESU-GERKYKROSA-O. The full InChI is InChI=1S/C36H49N5O5/c1-26-22-28(23-27(2)33(26)43)25-46-35(45)40-18-13-30(39-17-12-29-8-4-5-9-32(29)38-34(39)44)24-36(40,14-21-42)41(19-6-3-7-20-41)31-10-15-37-16-11-31/h4-5,8-9,21-23,30-31,37H,3,6-7,10-20,24-25H2,1-2H3,(H-,38,43,44)/p+1/t30-,36+/m1/s1.

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

(4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate has a molecular weight of 632.83 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-3,5-dimethylphenyl)methyl (2R,4R)-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)-2-(1-piperidin-4-ylpiperidin-1-ium-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 90721326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).