N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C32H35Br2N7O4 — CID 22945358

About N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 22945358) has the molecular formula C32H35Br2N7O4 and a molecular weight of 741.49 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• PubChem CID: 22945358
• Molecular Formula: C32H35Br2N7O4
• Molecular Weight: 741.49 g/mol
• Exact Mass: 739.11
• IUPAC Name: N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
• SMILES: Cc1ccc2[nH]c(=O)n(C3CCN(C(=O)N[C@H](Cc4cc(Br)c(O)c(Br)c4)C(=O)N4CCN(c5ccncc5)CC4)CC3)c2c1
• InChI: InChI=1S/C32H35Br2N7O4/c1-20-2-3-26-28(16-20)41(32(45)36-26)23-6-10-40(11-7-23)31(44)37-27(19-21-17-24(33)29(42)25(34)18-21)30(43)39-14-12-38(13-15-39)22-4-8-35-9-5-22/h2-5,8-9,16-18,23,27,42H,6-7,10-15,19H2,1H3,(H,36,45)(H,37,44)/t27-/m1/s1
• InChIKey: QRTWZKUJJMJFRA-HHHXNRCGSA-N
• XLogP: 4.57
• TPSA: 126.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.49
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 22945358) is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is Cc1ccc2[nH]c(=O)n(C3CCN(C(=O)N[C@H](Cc4cc(Br)c(O)c(Br)c4)C(=O)N4CCN(c5ccncc5)CC4)CC3)c2c1.

What is the InChIKey of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

The InChIKey is QRTWZKUJJMJFRA-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35Br2N7O4/c1-20-2-3-26-28(16-20)41(32(45)36-26)23-6-10-40(11-7-23)31(44)37-27(19-21-17-24(33)29(42)25(34)18-21)30(43)39-14-12-38(13-15-39)22-4-8-35-9-5-22/h2-5,8-9,16-18,23,27,42H,6-7,10-15,19H2,1H3,(H,36,45)(H,37,44)/t27-/m1/s1.

What are the key properties of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 741.49 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).