(1R)-1-[(4-amino-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-carboxylate

C31H40Br2N6O4 — CID 87633663

About (1R)-1-[(4-amino-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-carboxylate

(1R)-1-[(4-amino-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-carboxylate (PubChem CID 87633663) has the molecular formula C31H40Br2N6O4 and a molecular weight of 720.51 g/mol. Its IUPAC name is (1R)-1-[(4-amino-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-carboxylate.

Molecular Properties

• Compound Name: (1R)-1-[(4-amino-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-carboxylate
• PubChem CID: 87633663
• Molecular Formula: C31H40Br2N6O4
• Molecular Weight: 720.51 g/mol
• Exact Mass: 718.15
• IUPAC Name: (1R)-1-[(4-amino-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-carboxylate
• SMILES: CN(C)C1CCN(C2(CC=O)CC(N3CCc4ccccc4NC3=O)CC[N@+]2(Cc2cc(Br)c(N)c(Br)c2)C(=O)[O-])CC1
• InChI: InChI=1S/C31H40Br2N6O4/c1-36(2)23-8-12-37(13-9-23)31(11-16-40)19-24(38-14-7-22-5-3-4-6-27(22)35-29(38)41)10-15-39(31,30(42)43)20-21-17-25(32)28(34)26(33)18-21/h3-6,16-18,23-24H,7-15,19-20,34H2,1-2H3,(H-,35,41,42,43)/t24?,31?,39-/m0/s1
• InChIKey: BZQYVERSVKZCRS-ALTDDMDMSA-N
• XLogP: 4.02
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	720.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4-amino-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-carboxylate?

The IUPAC name of (1R)-1-[(4-amino-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-carboxylate (CID 87633663) is (1R)-1-[(4-amino-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-carboxylate.

What is the SMILES notation for (1R)-1-[(4-amino-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-carboxylate?

The canonical SMILES for (1R)-1-[(4-amino-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-carboxylate is CN(C)C1CCN(C2(CC=O)CC(N3CCc4ccccc4NC3=O)CC[N@+]2(Cc2cc(Br)c(N)c(Br)c2)C(=O)[O-])CC1.

What is the InChIKey of (1R)-1-[(4-amino-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-carboxylate?

The InChIKey is BZQYVERSVKZCRS-ALTDDMDMSA-N. The full InChI is InChI=1S/C31H40Br2N6O4/c1-36(2)23-8-12-37(13-9-23)31(11-16-40)19-24(38-14-7-22-5-3-4-6-27(22)35-29(38)41)10-15-39(31,30(42)43)20-21-17-25(32)28(34)26(33)18-21/h3-6,16-18,23-24H,7-15,19-20,34H2,1-2H3,(H-,35,41,42,43)/t24?,31?,39-/m0/s1.

What are the key properties of (1R)-1-[(4-amino-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-carboxylate?

(1R)-1-[(4-amino-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-carboxylate has a molecular weight of 720.51 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(4-amino-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-carboxylate is sourced from PubChem (CID 87633663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).