trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C25H35N5O5 — CID 146579639

About trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 146579639) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 146579639
• Molecular Formula: C25H35N5O5
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.26
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCC1CCC(C)N1C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C
• InChI: InChI=1S/C25H35N5O5/c1-5-18-10-9-15(2)30(18)25(33)34-14-21-23(27-28-29(21)4)20-11-12-22(16(3)26-20)35-19-8-6-7-17(13-19)24(31)32/h11-12,15,17-19H,5-10,13-14H2,1-4H3,(H,31,32)/t15?,17-,18?,19-/m0/s1
• InChIKey: KVQLARIXBBAFPZ-UIDNRLJLSA-N
• XLogP: 4.11
• TPSA: 119.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 146579639) is trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCC1CCC(C)N1C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)c(C)n2)nnn1C.

What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is KVQLARIXBBAFPZ-UIDNRLJLSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-5-18-10-9-15(2)30(18)25(33)34-14-21-23(27-28-29(21)4)20-11-12-22(16(3)26-20)35-19-8-6-7-17(13-19)24(31)32/h11-12,15,17-19H,5-10,13-14H2,1-4H3,(H,31,32)/t15?,17-,18?,19-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 485.59 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[(2-ethyl-5-methylpyrrolidine-1-carbonyl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146579639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).