(1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

C31H40Br2N5O4+ — CID 87634904

About (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid

(1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 87634904) has the molecular formula C31H40Br2N5O4+ and a molecular weight of 706.50 g/mol. Its IUPAC name is (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• PubChem CID: 87634904
• Molecular Formula: C31H40Br2N5O4+
• Molecular Weight: 706.50 g/mol
• Exact Mass: 704.14
• IUPAC Name: (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid
• SMILES: CN(C)C1CCN(C2(CC=O)CC(N3CCc4ccccc4NC3=O)CC[N@+]2(Cc2cc(Br)cc(Br)c2)C(=O)O)CC1
• InChI: InChI=1S/C31H39Br2N5O4/c1-35(2)26-8-12-36(13-9-26)31(11-16-39)20-27(37-14-7-23-5-3-4-6-28(23)34-29(37)40)10-15-38(31,30(41)42)21-22-17-24(32)19-25(33)18-22/h3-6,16-19,26-27H,7-15,20-21H2,1-2H3,(H-,34,40,41,42)/p+1/t27?,31?,38-/m0/s1
• InChIKey: YQBSWBUSHRYVOU-UIWINBOLSA-O
• XLogP: 5.77
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.50
LogP ≤ 5	5.77
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 (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The IUPAC name of (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid (CID 87634904) is (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The canonical SMILES for (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is CN(C)C1CCN(C2(CC=O)CC(N3CCc4ccccc4NC3=O)CC[N@+]2(Cc2cc(Br)cc(Br)c2)C(=O)O)CC1.

What is the InChIKey of (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

The InChIKey is YQBSWBUSHRYVOU-UIWINBOLSA-O. The full InChI is InChI=1S/C31H39Br2N5O4/c1-35(2)26-8-12-36(13-9-26)31(11-16-39)20-27(37-14-7-23-5-3-4-6-28(23)34-29(37)40)10-15-38(31,30(41)42)21-22-17-24(32)19-25(33)18-22/h3-6,16-19,26-27H,7-15,20-21H2,1-2H3,(H-,34,40,41,42)/p+1/t27?,31?,38-/m0/s1.

What are the key properties of (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid?

(1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 706.50 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,5-dibromophenyl)methyl]-2-[4-(dimethylamino)piperidin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 87634904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).