[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate

C26H29N4O4+ — CID 87197997

IUPAC[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CC(=O)Nc2cccnn2)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N4O4/c1-30(18-24(31)28-23-15-8-16-27-29-23)17-9-14-22(30)19-34-25(32)26(33,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,22,33H,9,14,17-19H2,1H3/p+1
InChIKeyRQOHHCQJFAVZDY-UHFFFAOYSA-O
MW461.54 g/mol
LogP2.50
Rot. Bonds8

About [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate

[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate (PubChem CID 87197997) has the molecular formula C26H29N4O4+ and a molecular weight of 461.54 g/mol. Its IUPAC name is [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
PubChem CID87197997
Molecular FormulaC26H29N4O4+
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CC(=O)Nc2cccnn2)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H28N4O4/c1-30(18-24(31)28-23-15-8-16-27-29-23)17-9-14-22(30)19-34-25(32)26(33,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,22,33H,9,14,17-19H2,1H3/p+1
InChIKeyRQOHHCQJFAVZDY-UHFFFAOYSA-O
XLogP2.50
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87357570
[(1R)-1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197990
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 87197945
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[1-methyl-1-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 87197863
2-[(1R)-1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate
CID 11655543
[(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
[(2R)-1-(2-amino-2-oxo-1-pyrazin-2-ylethyl)-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197880
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
[(2R)-1-[2-amino-2-oxo-1-(1,3,5-triazin-2-yl)ethyl]-1-methylpyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 87197989
2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
CID 11199289

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate (CID 87197997) is [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate is C[N+]1(CC(=O)Nc2cccnn2)CCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
The InChIKey is RQOHHCQJFAVZDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N4O4/c1-30(18-24(31)28-23-15-8-16-27-29-23)17-9-14-22(30)19-34-25(32)26(33,20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-8,10-13,15-16,22,33H,9,14,17-19H2,1H3/p+1.
What are the key properties of [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate?
[1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate has a molecular weight of 461.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-[2-oxo-2-(pyridazin-3-ylamino)ethyl]pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 87197997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).