(4-bromo-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

C36H49BrN5O4+ — CID 91803877

About (4-bromo-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-bromo-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 91803877) has the molecular formula C36H49BrN5O4+ and a molecular weight of 695.72 g/mol. Its IUPAC name is (4-bromo-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-bromo-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: 91803877
• Molecular Formula: C36H49BrN5O4+
• Molecular Weight: 695.72 g/mol
• Exact Mass: 694.30
• IUPAC Name: (4-bromo-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)c1Br
• InChI: InChI=1S/C36H48BrN5O4/c1-26-22-28(23-27(2)33(26)37)25-46-35(45)41-18-13-30(40-17-12-29-8-4-5-9-32(29)39-34(40)44)24-36(41,14-21-43)42(19-6-3-7-20-42)31-10-15-38-16-11-31/h4-5,8-9,21-23,30-31,38H,3,6-7,10-20,24-25H2,1-2H3/p+1/t30-,36+/m1/s1
• InChIKey: QZERGLZOOPWSEU-GERKYKROSA-O
• XLogP: 6.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.72
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-bromo-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-bromo-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 91803877) is (4-bromo-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-bromo-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-bromo-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)c1Br.

What is the InChIKey of (4-bromo-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 QZERGLZOOPWSEU-GERKYKROSA-O. The full InChI is InChI=1S/C36H48BrN5O4/c1-26-22-28(23-27(2)33(26)37)25-46-35(45)41-18-13-30(40-17-12-29-8-4-5-9-32(29)39-34(40)44)24-36(41,14-21-43)42(19-6-3-7-20-42)31-10-15-38-16-11-31/h4-5,8-9,21-23,30-31,38H,3,6-7,10-20,24-25H2,1-2H3/p+1/t30-,36+/m1/s1.

What are the key properties of (4-bromo-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-bromo-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 695.72 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-bromo-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 91803877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).