(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H27ClN4O5 — CID 90468013

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(N4CCOCC4)cc3Cl)CC2C1
InChIInChI=1S/C22H27ClN4O5/c23-19-9-18(25-5-7-31-8-6-25)2-1-15(19)10-24-11-16-13-26(14-17(16)12-24)22(30)32-27-20(28)3-4-21(27)29/h1-2,9,16-17H,3-8,10-14H2
InChIKeyGPJKZOXKVVIPID-UHFFFAOYSA-N
MW462.93 g/mol
LogP1.74
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90468013) has the molecular formula C22H27ClN4O5 and a molecular weight of 462.93 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90468013
Molecular FormulaC22H27ClN4O5
Molecular Weight462.93 g/mol
Exact Mass462.17
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(N4CCOCC4)cc3Cl)CC2C1
InChIInChI=1S/C22H27ClN4O5/c23-19-9-18(25-5-7-31-8-6-25)2-1-15(19)10-24-11-16-13-26(14-17(16)12-24)22(30)32-27-20(28)3-4-21(27)29/h1-2,9,16-17H,3-8,10-14H2
InChIKeyGPJKZOXKVVIPID-UHFFFAOYSA-N
XLogP1.74
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 71744462
(2,5-dioxopyrrolidin-1-yl) 2-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90468014
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159955477
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71744391
1,1,1,3,3,3-hexachloropropan-2-yl (2S)-4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 141489700
(2,5-dioxopyrrolidin-1-yl) 2-[[2-methyl-3-(4-methylpiperidin-1-yl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 121339066
4-[3-chloro-4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]phenyl]morpholine
CID 170151694
N-[(2-chloro-4-morpholin-4-ylphenyl)methyl]cyclopropanamine
CID 114064576
2-[4-[4-[[5-[4-[acetyl(methyl)amino]pyrazole-1-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-chlorophenyl]morpholin-2-yl]-N-methyl-N-[1-[2-[(4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
CID 145316152
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 158127582
(2,5-dihydroxypyrrol-1-yl) 2-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123708800
1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158059673

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90468013) is (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(ON1C(=O)CCC1=O)N1CC2CN(Cc3ccc(N4CCOCC4)cc3Cl)CC2C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is GPJKZOXKVVIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O5/c23-19-9-18(25-5-7-31-8-6-25)2-1-15(19)10-24-11-16-13-26(14-17(16)12-24)22(30)32-27-20(28)3-4-21(27)29/h1-2,9,16-17H,3-8,10-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 462.93 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[(2-chloro-4-morpholin-4-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90468013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).