6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole

C71H84Cl2N16 — CID 145424297

About 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole

6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole (PubChem CID 145424297) has the molecular formula C71H84Cl2N16 and a molecular weight of 1232.47 g/mol. Its IUPAC name is 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole.

Molecular Properties

• Compound Name: 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole
• PubChem CID: 145424297
• Molecular Formula: C71H84Cl2N16
• Molecular Weight: 1232.47 g/mol
• Exact Mass: 1230.64
• IUPAC Name: 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole
• SMILES: Cc1cc(-c2cc(C3CCN(C)CC3)c3nc([C@H]4CCC[C@@H](c5ncccc5Cl)N4)[nH]c3c2)cnc1[C@@H]1CCC[C@H](c2nc3c(C4CCN(C)CC4)cc(-c4cnc([C@@H]5CCC[C@H](c6nc7c(N8CCN9CCCC9C8)cccc7[nH]6)N5)c(Cl)c4)cc3[nH]2)N1
• InChI: InChI=1S/C71H84Cl2N16/c1-41-32-46(44-33-49(42-20-26-86(2)27-21-42)64-60(36-44)81-71(84-64)59-18-5-13-54(78-59)66-51(72)11-8-24-74-66)38-75-63(41)53-12-4-16-58(77-53)70-82-61-37-45(34-50(65(61)83-70)43-22-28-87(3)29-23-43)47-35-52(73)67(76-39-47)55-14-6-17-57(79-55)69-80-56-15-7-19-62(68(56)85-69)89-31-30-88-25-9-10-48(88)40-89/h7-8,11,15,19,24,32-39,42-43,48,53-55,57-59,77-79H,4-6,9-10,12-14,16-18,20-23,25-31,40H2,1-3H3,(H,80,85)(H,81,84)(H,82,83)/t48?,53-,54-,55-,57+,58+,59+/m0/s1
• InChIKey: UVAYTRHIKJIVJQ-JUWKNJCPSA-N
• XLogP: 14.02
• TPSA: 173.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1232.47
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole?

The IUPAC name of 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole (CID 145424297) is 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole.

What is the SMILES notation for 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole?

The canonical SMILES for 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole is Cc1cc(-c2cc(C3CCN(C)CC3)c3nc([C@H]4CCC[C@@H](c5ncccc5Cl)N4)[nH]c3c2)cnc1[C@@H]1CCC[C@H](c2nc3c(C4CCN(C)CC4)cc(-c4cnc([C@@H]5CCC[C@H](c6nc7c(N8CCN9CCCC9C8)cccc7[nH]6)N5)c(Cl)c4)cc3[nH]2)N1.

What is the InChIKey of 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole?

The InChIKey is UVAYTRHIKJIVJQ-JUWKNJCPSA-N. The full InChI is InChI=1S/C71H84Cl2N16/c1-41-32-46(44-33-49(42-20-26-86(2)27-21-42)64-60(36-44)81-71(84-64)59-18-5-13-54(78-59)66-51(72)11-8-24-74-66)38-75-63(41)53-12-4-16-58(77-53)70-82-61-37-45(34-50(65(61)83-70)43-22-28-87(3)29-23-43)47-35-52(73)67(76-39-47)55-14-6-17-57(79-55)69-80-56-15-7-19-62(68(56)85-69)89-31-30-88-25-9-10-48(88)40-89/h7-8,11,15,19,24,32-39,42-43,48,53-55,57-59,77-79H,4-6,9-10,12-14,16-18,20-23,25-31,40H2,1-3H3,(H,80,85)(H,81,84)(H,82,83)/t48?,53-,54-,55-,57+,58+,59+/m0/s1.

What are the key properties of 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole?

6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole has a molecular weight of 1232.47 g/mol, XLogP of 14.02, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(2S,6R)-6-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]-5-chloro-3-pyridinyl]-2-[(2R,6S)-6-[5-[2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-7-(1-methylpiperidin-4-yl)-3H-benzimidazol-5-yl]-3-methyl-2-pyridinyl]piperidin-2-yl]-4-(1-methylpiperidin-4-yl)-1H-benzimidazole is sourced from PubChem (CID 145424297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).