methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H33N3O4 — CID 92762684

IUPACmethyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1
InChIInChI=1S/C26H33N3O4/c1-33-25(32)20-2-4-21(5-3-20)29-23(30)13-22(24(29)31)27-6-8-28(9-7-27)26-14-17-10-18(15-26)12-19(11-17)16-26/h2-5,17-19,22H,6-16H2,1H3/t17?,18?,19?,22-,26?/m0/s1
InChIKeyVCGQRVLMKIIIOV-OMQIJLIKSA-N
MW451.57 g/mol
LogP2.69
Rot. Bonds4

About methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 92762684) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID92762684
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namemethyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1
InChIInChI=1S/C26H33N3O4/c1-33-25(32)20-2-4-21(5-3-20)29-23(30)13-22(24(29)31)27-6-8-28(9-7-27)26-14-17-10-18(15-26)12-19(11-17)16-26/h2-5,17-19,22H,6-16H2,1H3/t17?,18?,19?,22-,26?/m0/s1
InChIKeyVCGQRVLMKIIIOV-OMQIJLIKSA-N
XLogP2.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

3-[4-(1-adamantyl)piperazin-1-yl]-1-[4-[chloro(difluoro)methoxy]phenyl]pyrrolidine-2,5-dione
CID 3678386
methyl 4-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 3296748
(3R)-3-[4-(1-adamantyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 7106893
methyl 4-[(3R)-3-[4-(acetamidomethyl)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 7348219
methyl 4-[(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1109125
(3S)-1-(4-methoxyphenyl)-3-[4-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 1070802
methyl 4-[(3R)-3-[4-(4-ethoxyanilino)piperidin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27890675
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-[(3S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1388973
4-[(3R)-3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 51637766
4-[(3R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 125117410

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 92762684) is methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)C[C@H](N3CCN(C45CC6CC(CC(C6)C4)C5)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is VCGQRVLMKIIIOV-OMQIJLIKSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-33-25(32)20-2-4-21(5-3-20)29-23(30)13-22(24(29)31)27-6-8-28(9-7-27)26-14-17-10-18(15-26)12-19(11-17)16-26/h2-5,17-19,22H,6-16H2,1H3/t17?,18?,19?,22-,26?/m0/s1.
What are the key properties of methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 451.57 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-3-[4-(1-adamantyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 92762684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).