(1R)-1-[(4-amino-3-bromophenyl)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

C31H41BrN6O4 — CID 87635392

About (1R)-1-[(4-amino-3-bromophenyl)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-bromophenyl)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 87635392) has the molecular formula C31H41BrN6O4 and a molecular weight of 641.61 g/mol. Its IUPAC name is (1R)-1-[(4-amino-3-bromophenyl)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-bromophenyl)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: 87635392
• Molecular Formula: C31H41BrN6O4
• Molecular Weight: 641.61 g/mol
• Exact Mass: 640.24
• IUPAC Name: (1R)-1-[(4-amino-3-bromophenyl)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(Cc2ccc(N)c(Br)c2)C(=O)[O-])CC1
• InChI: InChI=1S/C31H41BrN6O4/c1-35(2)24-10-14-36(15-11-24)31(13-18-39)20-25(37-16-9-23-5-3-4-6-28(23)34-29(37)40)12-17-38(31,30(41)42)21-22-7-8-27(33)26(32)19-22/h3-8,18-19,24-25H,9-17,20-21,33H2,1-2H3,(H-,34,40,41,42)/t25?,31?,38-/m0/s1
• InChIKey: GCNFUZDTWHYFLT-OJNFLDKRSA-N
• XLogP: 3.26
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.61
LogP ≤ 5	3.26
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-bromophenyl)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-bromophenyl)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 87635392) is (1R)-1-[(4-amino-3-bromophenyl)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-bromophenyl)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-bromophenyl)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(Cc2ccc(N)c(Br)c2)C(=O)[O-])CC1.

What is the InChIKey of (1R)-1-[(4-amino-3-bromophenyl)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 GCNFUZDTWHYFLT-OJNFLDKRSA-N. The full InChI is InChI=1S/C31H41BrN6O4/c1-35(2)24-10-14-36(15-11-24)31(13-18-39)20-25(37-16-9-23-5-3-4-6-28(23)34-29(37)40)12-17-38(31,30(41)42)21-22-7-8-27(33)26(32)19-22/h3-8,18-19,24-25H,9-17,20-21,33H2,1-2H3,(H-,34,40,41,42)/t25?,31?,38-/m0/s1.

What are the key properties of (1R)-1-[(4-amino-3-bromophenyl)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-bromophenyl)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 641.61 g/mol, XLogP of 3.26, 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-bromophenyl)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 87635392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).