N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C35H41Br2N7O2 — CID 59125533

About N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 59125533) has the molecular formula C35H41Br2N7O2 and a molecular weight of 751.57 g/mol. Its IUPAC name is N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 59125533
• Molecular Formula: C35H41Br2N7O2
• Molecular Weight: 751.57 g/mol
• Exact Mass: 749.17
• IUPAC Name: N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CN(C)CCCn1c([C@@H](Cc2ccc(Br)c(Br)c2)NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)nc2ccccc21
• InChI: InChI=1S/C35H41Br2N7O2/c1-41(2)17-7-18-44-32-11-6-5-10-30(32)38-33(44)31(23-24-12-13-27(36)28(37)22-24)40-34(45)42-19-15-26(16-20-42)43-21-14-25-8-3-4-9-29(25)39-35(43)46/h3-6,8-13,22,26,31H,7,14-21,23H2,1-2H3,(H,39,46)(H,40,45)/t31-/m1/s1
• InChIKey: NUBGZRBKZBYXKF-WJOKGBTCSA-N
• XLogP: 7.06
• TPSA: 85.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.57
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 59125533) is N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CN(C)CCCn1c([C@@H](Cc2ccc(Br)c(Br)c2)NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)nc2ccccc21.

What is the InChIKey of N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is NUBGZRBKZBYXKF-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H41Br2N7O2/c1-41(2)17-7-18-44-32-11-6-5-10-30(32)38-33(44)31(23-24-12-13-27(36)28(37)22-24)40-34(45)42-19-15-26(16-20-42)43-21-14-25-8-3-4-9-29(25)39-35(43)46/h3-6,8-13,22,26,31H,7,14-21,23H2,1-2H3,(H,39,46)(H,40,45)/t31-/m1/s1.

What are the key properties of N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 751.57 g/mol, XLogP of 7.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-(3,4-dibromophenyl)-1-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 59125533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).