4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

C96H123ClN24O — CID 159970479

IUPAC4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2cccc3nc([C@H]4CCC[C@@H](c5ncccc5Cl)N4)n(C)c23)CC1.COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C5CC5)CC4)cccc3[nH]2)N1.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN5CCCC5C4)cccc3[nH]2)N1
InChIInChI=1S/2C25H32N6.C23H29ClN6.C23H30N6O/c1-17-6-4-12-26-23(17)19-8-2-10-21(27-19)25-28-20-9-3-11-22(24(20)29-25)31-15-14-30-13-5-7-18(30)16-31;1-17-5-4-12-26-23(17)19-6-2-8-21(27-19)25-28-20-7-3-9-22(24(20)29-25)31-15-13-30(14-16-31)18-10-11-18;1-28-12-14-30(15-13-28)20-10-4-8-18-22(20)29(2)23(27-18)19-9-3-7-17(26-19)21-16(24)6-5-11-25-21;1-28-12-14-29(15-13-28)19-9-4-7-16-21(19)27-23(26-16)18-8-3-6-17(25-18)22-20(30-2)10-5-11-24-22/h3-4,6,9,11-12,18-19,21,27H,2,5,7-8,10,13-16H2,1H3,(H,28,29);3-5,7,9,12,18-19,21,27H,2,6,8,10-11,13-16H2,1H3,(H,28,29);4-6,8,10-11,17,19,26H,3,7,9,12-15H2,1-2H3;4-5,7,9-11,17-18,25H,3,6,8,12-15H2,1-2H3,(H,26,27)/t18?,19-,21+;19-,21+;17-,19+;17-,18+/m0000/s1
InChIKeyOEMDCBGFUFOWDY-LLCSLOLOSA-N
MW1664.66 g/mol
LogP15.42
Rot. Bonds14

About 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole

4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (PubChem CID 159970479) has the molecular formula C96H123ClN24O and a molecular weight of 1664.66 g/mol. Its IUPAC name is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
PubChem CID159970479
Molecular FormulaC96H123ClN24O
Molecular Weight1664.66 g/mol
Exact Mass1663.00
IUPAC Name4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole
SMILESCN1CCN(c2cccc3nc([C@H]4CCC[C@@H](c5ncccc5Cl)N4)n(C)c23)CC1.COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C5CC5)CC4)cccc3[nH]2)N1.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN5CCCC5C4)cccc3[nH]2)N1
InChIInChI=1S/2C25H32N6.C23H29ClN6.C23H30N6O/c1-17-6-4-12-26-23(17)19-8-2-10-21(27-19)25-28-20-9-3-11-22(24(20)29-25)31-15-14-30-13-5-7-18(30)16-31;1-17-5-4-12-26-23(17)19-6-2-8-21(27-19)25-28-20-7-3-9-22(24(20)29-25)31-15-13-30(14-16-31)18-10-11-18;1-28-12-14-30(15-13-28)20-10-4-8-18-22(20)29(2)23(27-18)19-9-3-7-17(26-19)21-16(24)6-5-11-25-21;1-28-12-14-29(15-13-28)19-9-4-7-16-21(19)27-23(26-16)18-8-3-6-17(25-18)22-20(30-2)10-5-11-24-22/h3-4,6,9,11-12,18-19,21,27H,2,5,7-8,10,13-16H2,1H3,(H,28,29);3-5,7,9,12,18-19,21,27H,2,6,8,10-11,13-16H2,1H3,(H,28,29);4-6,8,10-11,17,19,26H,3,7,9,12-15H2,1-2H3;4-5,7,9-11,17-18,25H,3,6,8,12-15H2,1-2H3,(H,26,27)/t18?,19-,21+;19-,21+;17-,19+;17-,18+/m0000/s1
InChIKeyOEMDCBGFUFOWDY-LLCSLOLOSA-N
XLogP15.42
TPSA238.69 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001664.66
LogP ≤ 515.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The IUPAC name of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole (CID 159970479) is 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The canonical SMILES for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is CN1CCN(c2cccc3nc([C@H]4CCC[C@@H](c5ncccc5Cl)N4)n(C)c23)CC1.COc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C5CC5)CC4)cccc3[nH]2)N1.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN5CCCC5C4)cccc3[nH]2)N1.
What is the InChIKey of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
The InChIKey is OEMDCBGFUFOWDY-LLCSLOLOSA-N. The full InChI is InChI=1S/2C25H32N6.C23H29ClN6.C23H30N6O/c1-17-6-4-12-26-23(17)19-8-2-10-21(27-19)25-28-20-9-3-11-22(24(20)29-25)31-15-14-30-13-5-7-18(30)16-31;1-17-5-4-12-26-23(17)19-6-2-8-21(27-19)25-28-20-7-3-9-22(24(20)29-25)31-15-13-30(14-16-31)18-10-11-18;1-28-12-14-30(15-13-28)20-10-4-8-18-22(20)29(2)23(27-18)19-9-3-7-17(26-19)21-16(24)6-5-11-25-21;1-28-12-14-29(15-13-28)19-9-4-7-16-21(19)27-23(26-16)18-8-3-6-17(25-18)22-20(30-2)10-5-11-24-22/h3-4,6,9,11-12,18-19,21,27H,2,5,7-8,10,13-16H2,1H3,(H,28,29);3-5,7,9,12,18-19,21,27H,2,6,8,10-11,13-16H2,1H3,(H,28,29);4-6,8,10-11,17,19,26H,3,7,9,12-15H2,1-2H3;4-5,7,9-11,17-18,25H,3,6,8,12-15H2,1-2H3,(H,26,27)/t18?,19-,21+;19-,21+;17-,19+;17-,18+/m0000/s1.
What are the key properties of 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole?
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole has a molecular weight of 1664.66 g/mol, XLogP of 15.42, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-chloro-2-pyridinyl)piperidin-2-yl]-1-methyl-7-(4-methylpiperazin-1-yl)benzimidazole;4-(4-cyclopropylpiperazin-1-yl)-2-[(2R,6S)-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;2-[(2R,6S)-6-(3-methoxy-2-pyridinyl)piperidin-2-yl]-4-(4-methylpiperazin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 159970479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).