2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

C23H31N2O4+ — CID 7122568

IUPAC2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCOC34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C23H30N2O4/c1-28-19-4-2-18(3-5-19)25-21(26)11-20(22(25)27)24-6-7-29-23-12-15-8-16(13-23)10-17(9-15)14-23/h2-5,15-17,20,24H,6-14H2,1H3/p+1/t15?,16?,17?,20-,23?/m1/s1
InChIKeyUUZFEIBXGQTRAZ-LZGZYFLISA-O
MW399.51 g/mol
LogP1.88
Rot. Bonds7

About 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium

2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (PubChem CID 7122568) has the molecular formula C23H31N2O4+ and a molecular weight of 399.51 g/mol. Its IUPAC name is 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.

Molecular Properties

Compound Name2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
PubChem CID7122568
Molecular FormulaC23H31N2O4+
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
SMILESCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCOC34CC5CC(CC(C5)C3)C4)C2=O)cc1
InChIInChI=1S/C23H30N2O4/c1-28-19-4-2-18(3-5-19)25-21(26)11-20(22(25)27)24-6-7-29-23-12-15-8-16(13-23)10-17(9-15)14-23/h2-5,15-17,20,24H,6-14H2,1H3/p+1/t15?,16?,17?,20-,23?/m1/s1
InChIKeyUUZFEIBXGQTRAZ-LZGZYFLISA-O
XLogP1.88
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-adamantyloxy)ethyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7122566
[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(4-methoxyphenyl)ethyl]azanium
CID 6968752
(2,5-dioxo-1-phenylpyrrolidin-3-yl)-[(4-methoxyphenyl)methyl]azanium
CID 4068669
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[2-(3-methylthiophen-2-yl)ethyl]azanium
CID 7057832
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[(2R)-oxolan-2-yl]methyl]azanium
CID 6923610
[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[[4-(trifluoromethoxy)phenyl]methyl]azanium
CID 7320954
(3,4-dichlorophenyl)methyl-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 7279556
[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-[(4-sulfamoylphenyl)methyl]azanium
CID 6968722
[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-(pyridin-3-ylmethyl)azanium
CID 4168854
N-butan-2-yl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23944632
N-cyclopropyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 23774586
cyclopentyl-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium
CID 4744551

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The IUPAC name of 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium (CID 7122568) is 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium.
What is the SMILES notation for 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The canonical SMILES for 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is COc1ccc(N2C(=O)C[C@@H]([NH2+]CCOC34CC5CC(CC(C5)C3)C4)C2=O)cc1.
What is the InChIKey of 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
The InChIKey is UUZFEIBXGQTRAZ-LZGZYFLISA-O. The full InChI is InChI=1S/C23H30N2O4/c1-28-19-4-2-18(3-5-19)25-21(26)11-20(22(25)27)24-6-7-29-23-12-15-8-16(13-23)10-17(9-15)14-23/h2-5,15-17,20,24H,6-14H2,1H3/p+1/t15?,16?,17?,20-,23?/m1/s1.
What are the key properties of 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium?
2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium has a molecular weight of 399.51 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyloxy)ethyl-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]azanium is sourced from PubChem (CID 7122568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).