2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole

C31H34N6O — CID 135820280

IUPAC2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
SMILESc1ccc(COc2cccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c23)cc1
InChIInChI=1S/C31H34N6O/c1-3-8-22(9-4-1)21-38-28-11-7-10-26-29(28)30(35-34-26)31-32-25-13-12-24(20-27(25)33-31)37-18-14-23(15-19-37)36-16-5-2-6-17-36/h1,3-4,7-13,20,23H,2,5-6,14-19,21H2,(H,32,33)(H,34,35)
InChIKeyWDNZQFHFETZMGC-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.14
Rot. Bonds6

About 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole

2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole (PubChem CID 135820280) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
PubChem CID135820280
Molecular FormulaC31H34N6O
Molecular Weight506.65 g/mol
Exact Mass506.28
IUPAC Name2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole
SMILESc1ccc(COc2cccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c23)cc1
InChIInChI=1S/C31H34N6O/c1-3-8-22(9-4-1)21-38-28-11-7-10-26-29(28)30(35-34-26)31-32-25-13-12-24(20-27(25)33-31)37-18-14-23(15-19-37)36-16-5-2-6-17-36/h1,3-4,7-13,20,23H,2,5-6,14-19,21H2,(H,32,33)(H,34,35)
InChIKeyWDNZQFHFETZMGC-UHFFFAOYSA-N
XLogP6.14
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The IUPAC name of 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole (CID 135820280) is 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The canonical SMILES for 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole is c1ccc(COc2cccc3[nH]nc(-c4nc5ccc(N6CCC(N7CCCCC7)CC6)cc5[nH]4)c23)cc1.
What is the InChIKey of 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
The InChIKey is WDNZQFHFETZMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-3-8-22(9-4-1)21-38-28-11-7-10-26-29(28)30(35-34-26)31-32-25-13-12-24(20-27(25)33-31)37-18-14-23(15-19-37)36-16-5-2-6-17-36/h1,3-4,7-13,20,23H,2,5-6,14-19,21H2,(H,32,33)(H,34,35).
What are the key properties of 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole?
2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole has a molecular weight of 506.65 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylmethoxy-1H-indazol-3-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)-1H-benzimidazole is sourced from PubChem (CID 135820280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).