4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

C25H32N6 — CID 145424480

IUPAC4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4C5CCC4CNC5)cccc3[nH]2)N1C
InChIInChI=1S/C25H32N6/c1-16-6-5-13-27-23(16)20-8-4-10-22(30(20)2)25-28-19-7-3-9-21(24(19)29-25)31-17-11-12-18(31)15-26-14-17/h3,5-7,9,13,17-18,20,22,26H,4,8,10-12,14-15H2,1-2H3,(H,28,29)/t17?,18?,20-,22+/m0/s1
InChIKeyUXANBLZTDSLLLG-KLXIGZAZSA-N
MW416.57 g/mol
LogP4.11
Rot. Bonds3

About 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole

4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (PubChem CID 145424480) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
PubChem CID145424480
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole
SMILESCc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4C5CCC4CNC5)cccc3[nH]2)N1C
InChIInChI=1S/C25H32N6/c1-16-6-5-13-27-23(16)20-8-4-10-22(30(20)2)25-28-19-7-3-9-21(24(19)29-25)31-17-11-12-18(31)15-26-14-17/h3,5-7,9,13,17-18,20,22,26H,4,8,10-12,14-15H2,1-2H3,(H,28,29)/t17?,18?,20-,22+/m0/s1
InChIKeyUXANBLZTDSLLLG-KLXIGZAZSA-N
XLogP4.11
TPSA60.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole (CID 145424480) is 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is Cc1cccnc1[C@@H]1CCC[C@H](c2nc3c(N4C5CCC4CNC5)cccc3[nH]2)N1C.
What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
The InChIKey is UXANBLZTDSLLLG-KLXIGZAZSA-N. The full InChI is InChI=1S/C25H32N6/c1-16-6-5-13-27-23(16)20-8-4-10-22(30(20)2)25-28-19-7-3-9-21(24(19)29-25)31-17-11-12-18(31)15-26-14-17/h3,5-7,9,13,17-18,20,22,26H,4,8,10-12,14-15H2,1-2H3,(H,28,29)/t17?,18?,20-,22+/m0/s1.
What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole?
4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole has a molecular weight of 416.57 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-[(2R,6S)-1-methyl-6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1H-benzimidazole is sourced from PubChem (CID 145424480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).