6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole

C27H33N7 — CID 68575123

About 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole

6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole (PubChem CID 68575123) has the molecular formula C27H33N7 and a molecular weight of 455.61 g/mol. Its IUPAC name is 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
• PubChem CID: 68575123
• Molecular Formula: C27H33N7
• Molecular Weight: 455.61 g/mol
• Exact Mass: 455.28
• IUPAC Name: 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole
• SMILES: CN1C(c2ccc3nc(C4CCCN4)[nH]c3c2)CCC1c1ccc2nc([C@@H]3CCCN3)[nH]c2c1
• InChI: InChI=1S/C27H33N7/c1-34-24(16-6-8-18-22(14-16)32-26(30-18)20-4-2-12-28-20)10-11-25(34)17-7-9-19-23(15-17)33-27(31-19)21-5-3-13-29-21/h6-9,14-15,20-21,24-25,28-29H,2-5,10-13H2,1H3,(H,30,32)(H,31,33)/t20-,21?,24?,25?/m0/s1
• InChIKey: OMVRQSPUPASKCV-WBZHTJOCSA-N
• XLogP: 4.80
• TPSA: 84.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.61
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

The IUPAC name of 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole (CID 68575123) is 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole.

What is the SMILES notation for 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

The canonical SMILES for 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole is CN1C(c2ccc3nc(C4CCCN4)[nH]c3c2)CCC1c1ccc2nc([C@@H]3CCCN3)[nH]c2c1.

What is the InChIKey of 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

The InChIKey is OMVRQSPUPASKCV-WBZHTJOCSA-N. The full InChI is InChI=1S/C27H33N7/c1-34-24(16-6-8-18-22(14-16)32-26(30-18)20-4-2-12-28-20)10-11-25(34)17-7-9-19-23(15-17)33-27(31-19)21-5-3-13-29-21/h6-9,14-15,20-21,24-25,28-29H,2-5,10-13H2,1H3,(H,30,32)(H,31,33)/t20-,21?,24?,25?/m0/s1.

What are the key properties of 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole?

6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole has a molecular weight of 455.61 g/mol, XLogP of 4.80, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-methyl-5-[2-[(2S)-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-2-pyrrolidin-2-yl-1H-benzimidazole is sourced from PubChem (CID 68575123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).