3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C25H29N7O — CID 51360324

IUPAC3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C25H29N7O/c1-16-6-5-7-17(2)22(16)32-24(27-28-29-32)23(18-10-11-18)30-14-12-19(13-15-30)31-21-9-4-3-8-20(21)26-25(31)33/h3-9,18-19,23H,10-15H2,1-2H3,(H,26,33)
InChIKeySPRWVFOQCMUQGO-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.71
Rot. Bonds5

About 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360324) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360324
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C25H29N7O/c1-16-6-5-7-17(2)22(16)32-24(27-28-29-32)23(18-10-11-18)30-14-12-19(13-15-30)31-21-9-4-3-8-20(21)26-25(31)33/h3-9,18-19,23H,10-15H2,1-2H3,(H,26,33)
InChIKeySPRWVFOQCMUQGO-UHFFFAOYSA-N
XLogP3.71
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360324) is 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is SPRWVFOQCMUQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-16-6-5-7-17(2)22(16)32-24(27-28-29-32)23(18-10-11-18)30-14-12-19(13-15-30)31-21-9-4-3-8-20(21)26-25(31)33/h3-9,18-19,23H,10-15H2,1-2H3,(H,26,33).
What are the key properties of 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 443.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).