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

C23H30N5O4+ — CID 72999738

IUPAC[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C23H29N5O4/c1-28(14-20(29)27-22-25-15-24-16-26-22)12-11-19(13-28)32-21(30)23(31,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19,31H,5-6,9-14H2,1H3/p+1
InChIKeyOSGQMTMIVXZENN-UHFFFAOYSA-O
MW440.52 g/mol
LogP1.65
Rot. Bonds7

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

[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 72999738) has the molecular formula C23H30N5O4+ and a molecular weight of 440.52 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID72999738
Molecular FormulaC23H30N5O4+
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Name[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESC[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1
InChIInChI=1S/C23H29N5O4/c1-28(14-20(29)27-22-25-15-24-16-26-22)12-11-19(13-28)32-21(30)23(31,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19,31H,5-6,9-14H2,1H3/p+1
InChIKeyOSGQMTMIVXZENN-UHFFFAOYSA-O
XLogP1.65
TPSA114.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 72999738) is [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is C[N+]1(CC(=O)Nc2ncncn2)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is OSGQMTMIVXZENN-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29N5O4/c1-28(14-20(29)27-22-25-15-24-16-26-22)12-11-19(13-28)32-21(30)23(31,18-9-5-6-10-18)17-7-3-2-4-8-17/h2-4,7-8,15-16,18-19,31H,5-6,9-14H2,1H3/p+1.
What are the key properties of [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 440.52 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 72999738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).