3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C29H35N7S — CID 138961962

IUPAC3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CN7CCCCC7)c6)CC54)nc23)s1
InChIInChI=1S/C29H35N7S/c1-18-8-9-26(37-18)21-6-5-7-23-27(21)33-29(32-23)28-22-13-24(31-16-25(22)34-35-28)20-12-19(14-30-15-20)17-36-10-3-2-4-11-36/h5-9,12,14-15,22,24-25,28,31,34-35H,2-4,10-11,13,16-17H2,1H3,(H,32,33)
InChIKeyCBMDDDWKHSFXIR-UHFFFAOYSA-N
MW513.72 g/mol
LogP4.85
Rot. Bonds5

About 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 138961962) has the molecular formula C29H35N7S and a molecular weight of 513.72 g/mol. Its IUPAC name is 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID138961962
Molecular FormulaC29H35N7S
Molecular Weight513.72 g/mol
Exact Mass513.27
IUPAC Name3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CN7CCCCC7)c6)CC54)nc23)s1
InChIInChI=1S/C29H35N7S/c1-18-8-9-26(37-18)21-6-5-7-23-27(21)33-29(32-23)28-22-13-24(31-16-25(22)34-35-28)20-12-19(14-30-15-20)17-36-10-3-2-4-11-36/h5-9,12,14-15,22,24-25,28,31,34-35H,2-4,10-11,13,16-17H2,1H3,(H,32,33)
InChIKeyCBMDDDWKHSFXIR-UHFFFAOYSA-N
XLogP4.85
TPSA80.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.72
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 138961962) is 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Cc1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(CN7CCCCC7)c6)CC54)nc23)s1.
What is the InChIKey of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is CBMDDDWKHSFXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7S/c1-18-8-9-26(37-18)21-6-5-7-23-27(21)33-29(32-23)28-22-13-24(31-16-25(22)34-35-28)20-12-19(14-30-15-20)17-36-10-3-2-4-11-36/h5-9,12,14-15,22,24-25,28,31,34-35H,2-4,10-11,13,16-17H2,1H3,(H,32,33).
What are the key properties of 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 513.72 g/mol, XLogP of 4.85, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 138961962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).