Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C₂₂H₃₀N₈O₄ — CID 151287369

About Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 151287369) has the molecular formula C₂₂H₃₀N₈O₄ and a molecular weight of 470.53 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 151287369
• Molecular Formula: C₂₂H₃₀N₈O₄
• Molecular Weight: 470.53 g/mol
• Exact Mass: 470.24
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COc2nnn(CC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C22H30N8O4/c1-13(2)11-30-26-22(25-28-30)33-12-18-20(24-27-29(18)4)17-8-9-19(14(3)23-17)34-16-7-5-6-15(10-16)21(31)32/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,31,32)/t15-,16-/m0/s1
• InChIKey: NZRMBIGLDQBJIN-HOTGVXAUSA-N
• XLogP: 2.43
• TPSA: 142.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 151287369) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2nnn(CC(C)C)n2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

What is the InChIKey of Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is NZRMBIGLDQBJIN-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H30N8O4/c1-13(2)11-30-26-22(25-28-30)33-12-18-20(24-27-29(18)4)17-8-9-19(14(3)23-17)34-16-7-5-6-15(10-16)21(31)32/h8-9,13,15-16H,5-7,10-12H2,1-4H3,(H,31,32)/t15-,16-/m0/s1.

What are the key properties of Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 470.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[[2-(2-methylpropyl)tetrazol-5-yl]oxymethyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 151287369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151287369 — identifiers, structure, computed properties (public domain)

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