4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

C51H66N12 — CID 160568499

IUPAC4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)C5(CC5)C4)cccc3[nH]2)N1C.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCNC5(CC5)C4)cccc3[nH]2)N1C
InChIInChI=1S/C26H34N6.C25H32N6/c1-18-7-6-14-27-23(18)20-9-5-11-22(31(20)3)25-28-19-8-4-10-21(24(19)29-25)32-16-15-30(2)26(17-32)12-13-26;1-17-6-5-13-26-22(17)19-8-4-10-21(30(19)2)24-28-18-7-3-9-20(23(18)29-24)31-15-14-27-25(16-31)11-12-25/h4,6-8,10,14,20,22H,5,9,11-13,15-17H2,1-3H3,(H,28,29);3,5-7,9,13,19,21,27H,4,8,10-12,14-16H2,1-2H3,(H,28,29)/t20-,22+;19-,21+/m00/s1
InChIKeyRAFYVBXEJXOSTR-RBKUWPRVSA-N
MW847.17 g/mol
LogP8.56
Rot. Bonds6

About 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (PubChem CID 160568499) has the molecular formula C51H66N12 and a molecular weight of 847.17 g/mol. Its IUPAC name is 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
PubChem CID160568499
Molecular FormulaC51H66N12
Molecular Weight847.17 g/mol
Exact Mass846.55
IUPAC Name4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)C5(CC5)C4)cccc3[nH]2)N1C.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCNC5(CC5)C4)cccc3[nH]2)N1C
InChIInChI=1S/C26H34N6.C25H32N6/c1-18-7-6-14-27-23(18)20-9-5-11-22(31(20)3)25-28-19-8-4-10-21(24(19)29-25)32-16-15-30(2)26(17-32)12-13-26;1-17-6-5-13-26-22(17)19-8-4-10-21(30(19)2)24-28-18-7-3-9-20(23(18)29-24)31-15-14-27-25(16-31)11-12-25/h4,6-8,10,14,20,22H,5,9,11-13,15-17H2,1-3H3,(H,28,29);3,5-7,9,13,19,21,27H,4,8,10-12,14-16H2,1-2H3,(H,28,29)/t20-,22+;19-,21+/m00/s1
InChIKeyRAFYVBXEJXOSTR-RBKUWPRVSA-N
XLogP8.56
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 58.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The IUPAC name of 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (CID 160568499) is 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCN(C)C5(CC5)C4)cccc3[nH]2)N1C.Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4CCNC5(CC5)C4)cccc3[nH]2)N1C.
What is the InChIKey of 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The InChIKey is RAFYVBXEJXOSTR-RBKUWPRVSA-N. The full InChI is InChI=1S/C26H34N6.C25H32N6/c1-18-7-6-14-27-23(18)20-9-5-11-22(31(20)3)25-28-19-8-4-10-21(24(19)29-25)32-16-15-30(2)26(17-32)12-13-26;1-17-6-5-13-26-22(17)19-8-4-10-21(30(19)2)24-28-18-7-3-9-20(23(18)29-24)31-15-14-27-25(16-31)11-12-25/h4,6-8,10,14,20,22H,5,9,11-13,15-17H2,1-3H3,(H,28,29);3,5-7,9,13,19,21,27H,4,8,10-12,14-16H2,1-2H3,(H,28,29)/t20-,22+;19-,21+/m00/s1.
What are the key properties of 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole has a molecular weight of 847.17 g/mol, XLogP of 8.56, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole;4-(4-methyl-4,7-diazaspiro[2.5]octan-7-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 160568499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).