[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium

C17H18N3O3+ — CID 4168854

IUPAC[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
SMILESCOc1ccc(N2C(=O)CC([NH2+]Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C17H17N3O3/c1-23-14-6-4-13(5-7-14)20-16(21)9-15(17(20)22)19-11-12-3-2-8-18-10-12/h2-8,10,15,19H,9,11H2,1H3/p+1
InChIKeyHAPKFEUZHHWAHL-UHFFFAOYSA-O
MW312.35 g/mol
LogP0.49
Rot. Bonds5

About [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium

[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium (PubChem CID 4168854) has the molecular formula C17H18N3O3+ and a molecular weight of 312.35 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
PubChem CID4168854
Molecular FormulaC17H18N3O3+
Molecular Weight312.35 g/mol
Exact Mass312.13
IUPAC Name[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
SMILESCOc1ccc(N2C(=O)CC([NH2+]Cc3cccnc3)C2=O)cc1
InChIInChI=1S/C17H17N3O3/c1-23-14-6-4-13(5-7-14)20-16(21)9-15(17(20)22)19-11-12-3-2-8-18-10-12/h2-8,10,15,19H,9,11H2,1H3/p+1
InChIKeyHAPKFEUZHHWAHL-UHFFFAOYSA-O
XLogP0.49
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 7308135
[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4187193
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279556
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968722
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-(pyridin-4-ylmethyl)azanium
CID 3302744
benzyl-[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 6925114
benzyl-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4078174
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
(3-chlorophenyl)methyl-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7448625
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
The IUPAC name of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium (CID 4168854) is [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium.
What is the SMILES notation for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
The canonical SMILES for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium is COc1ccc(N2C(=O)CC([NH2+]Cc3cccnc3)C2=O)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
The InChIKey is HAPKFEUZHHWAHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17N3O3/c1-23-14-6-4-13(5-7-14)20-16(21)9-15(17(20)22)19-11-12-3-2-8-18-10-12/h2-8,10,15,19H,9,11H2,1H3/p+1.
What are the key properties of [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium?
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium has a molecular weight of 312.35 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium is sourced from PubChem (CID 4168854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).