[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C25H34N5O4+ — CID 87198018

About [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 87198018) has the molecular formula C25H34N5O4+ and a molecular weight of 468.58 g/mol. Its IUPAC name is [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• PubChem CID: 87198018
• Molecular Formula: C25H34N5O4+
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.26
• IUPAC Name: [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
• SMILES: C[N@+]1(CC(=O)Nc2ncncn2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C25H33N5O4/c1-30(15-22(31)29-24-27-17-26-18-28-24)14-8-13-21(30)16-34-23(32)25(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,9-10,17-18,20-21,33H,3,6-8,11-16H2,1H3/p+1/t21?,25?,30-/m1/s1
• InChIKey: BXRQFYHGHIXKEH-VDOBOPNRSA-O
• XLogP: 2.43
• TPSA: 114.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

The IUPAC name of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 87198018) is [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

What is the SMILES notation for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

The canonical SMILES for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is C[N@+]1(CC(=O)Nc2ncncn2)CCCC1COC(=O)C(O)(c1ccccc1)C1CCCCC1.

What is the InChIKey of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

The InChIKey is BXRQFYHGHIXKEH-VDOBOPNRSA-O. The full InChI is InChI=1S/C25H33N5O4/c1-30(15-22(31)29-24-27-17-26-18-28-24)14-8-13-21(30)16-34-23(32)25(33,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2,4-5,9-10,17-18,20-21,33H,3,6-8,11-16H2,1H3/p+1/t21?,25?,30-/m1/s1.

What are the key properties of [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?

[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 468.58 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 87198018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).