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

C32H30N8 — CID 11168481

IUPAC6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESCc1ccc2nc(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C32H30N8/c1-21-7-12-28-29(17-21)35-31(34-28)25-13-15-40(16-14-25)20-22-8-10-24(11-9-22)30-27(23-5-3-2-4-6-23)18-26(19-33-30)32-36-38-39-37-32/h2-12,17-19,25H,13-16,20H2,1H3,(H,34,35)(H,36,37,38,39)
InChIKeyHZDSUZFWBQPKML-UHFFFAOYSA-N
MW526.65 g/mol
LogP6.16
Rot. Bonds6

About 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole

6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (PubChem CID 11168481) has the molecular formula C32H30N8 and a molecular weight of 526.65 g/mol. Its IUPAC name is 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
PubChem CID11168481
Molecular FormulaC32H30N8
Molecular Weight526.65 g/mol
Exact Mass526.26
IUPAC Name6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole
SMILESCc1ccc2nc(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C32H30N8/c1-21-7-12-28-29(17-21)35-31(34-28)25-13-15-40(16-14-25)20-22-8-10-24(11-9-22)30-27(23-5-3-2-4-6-23)18-26(19-33-30)32-36-38-39-37-32/h2-12,17-19,25H,13-16,20H2,1H3,(H,34,35)(H,36,37,38,39)
InChIKeyHZDSUZFWBQPKML-UHFFFAOYSA-N
XLogP6.16
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole (CID 11168481) is 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole is Cc1ccc2nc(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)[nH]c2c1.
What is the InChIKey of 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
The InChIKey is HZDSUZFWBQPKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8/c1-21-7-12-28-29(17-21)35-31(34-28)25-13-15-40(16-14-25)20-22-8-10-24(11-9-22)30-27(23-5-3-2-4-6-23)18-26(19-33-30)32-36-38-39-37-32/h2-12,17-19,25H,13-16,20H2,1H3,(H,34,35)(H,36,37,38,39).
What are the key properties of 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole?
6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole has a molecular weight of 526.65 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[1-[[4-[3-phenyl-5-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 11168481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).