2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole

C32H30N8 — CID 11180030

IUPAC2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole
SMILESCc1nc2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H30N8/c1-22-34-29-9-5-6-10-30(29)40(22)27-15-17-39(18-16-27)21-23-11-13-25(14-12-23)31-28(24-7-3-2-4-8-24)19-26(20-33-31)32-35-37-38-36-32/h2-14,19-20,27H,15-18,21H2,1H3,(H,35,36,37,38)
InChIKeyZUHYQEOCWOQRFV-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.09
Rot. Bonds6

About 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole

2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole (PubChem CID 11180030) has the molecular formula C32H30N8 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole
PubChem CID11180030
Molecular FormulaC32H30N8
Molecular Weight526.65 g/mol
Exact Mass526.26
IUPAC Name2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole
SMILESCc1nc2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H30N8/c1-22-34-29-9-5-6-10-30(29)40(22)27-15-17-39(18-16-27)21-23-11-13-25(14-12-23)31-28(24-7-3-2-4-8-24)19-26(20-33-31)32-35-37-38-36-32/h2-14,19-20,27H,15-18,21H2,1H3,(H,35,36,37,38)
InChIKeyZUHYQEOCWOQRFV-UHFFFAOYSA-N
XLogP6.09
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
The IUPAC name of 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole (CID 11180030) is 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
The canonical SMILES for 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole is Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
The InChIKey is ZUHYQEOCWOQRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8/c1-22-34-29-9-5-6-10-30(29)40(22)27-15-17-39(18-16-27)21-23-11-13-25(14-12-23)31-28(24-7-3-2-4-8-24)19-26(20-33-31)32-35-37-38-36-32/h2-14,19-20,27H,15-18,21H2,1H3,(H,35,36,37,38).
What are the key properties of 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole?
2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole has a molecular weight of 526.65 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]benzimidazole is sourced from PubChem (CID 11180030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).