cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

C19H28N6O — CID 74235345

IUPACcyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCN2C(=O)C2CCCCC2)n(CCc2cnc[nH]2)n1
InChIInChI=1S/C19H28N6O/c1-14-22-18(25(23-14)11-9-16-12-20-13-21-16)17-8-5-10-24(17)19(26)15-6-3-2-4-7-15/h12-13,15,17H,2-11H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyGBFLZYXXJOAOCS-KRWDZBQOSA-N
MW356.47 g/mol
LogP2.80
Rot. Bonds5

About cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone

cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 74235345) has the molecular formula C19H28N6O and a molecular weight of 356.47 g/mol. Its IUPAC name is cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
PubChem CID74235345
Molecular FormulaC19H28N6O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Namecyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone
SMILESCc1nc([C@@H]2CCCN2C(=O)C2CCCCC2)n(CCc2cnc[nH]2)n1
InChIInChI=1S/C19H28N6O/c1-14-22-18(25(23-14)11-9-16-12-20-13-21-16)17-8-5-10-24(17)19(26)15-6-3-2-4-7-15/h12-13,15,17H,2-11H2,1H3,(H,20,21)/t17-/m0/s1
InChIKeyGBFLZYXXJOAOCS-KRWDZBQOSA-N
XLogP2.80
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone (CID 74235345) is cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is Cc1nc([C@@H]2CCCN2C(=O)C2CCCCC2)n(CCc2cnc[nH]2)n1.
What is the InChIKey of cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is GBFLZYXXJOAOCS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N6O/c1-14-22-18(25(23-14)11-9-16-12-20-13-21-16)17-8-5-10-24(17)19(26)15-6-3-2-4-7-15/h12-13,15,17H,2-11H2,1H3,(H,20,21)/t17-/m0/s1.
What are the key properties of cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone?
cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 356.47 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[(2S)-2-[2-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 74235345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).