(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

C25H29N3O6 — CID 3278971

IUPAC(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2)c1C
InChIInChI=1S/C25H29N3O6/c1-15-18(16(2)26-20(15)25(32)33-3)22(29)19-21(17-7-5-4-6-8-17)28(24(31)23(19)30)10-9-27-11-13-34-14-12-27/h4-8,21,26,29H,9-14H2,1-3H3
InChIKeyKYKDIYZJYHOSMQ-UHFFFAOYSA-N
MW467.52 g/mol
LogP-0.44
Rot. Bonds6

About (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate

(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (PubChem CID 3278971) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.

Molecular Properties

Compound Name(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
PubChem CID3278971
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
SMILESCOC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2)c1C
InChIInChI=1S/C25H29N3O6/c1-15-18(16(2)26-20(15)25(32)33-3)22(29)19-21(17-7-5-4-6-8-17)28(24(31)23(19)30)10-9-27-11-13-34-14-12-27/h4-8,21,26,29H,9-14H2,1-3H3
InChIKeyKYKDIYZJYHOSMQ-UHFFFAOYSA-N
XLogP-0.44
TPSA116.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-bromophenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3893036
(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-(3,4,5-trimethoxyphenyl)pyrrolidin-3-ylidene]methanolate
CID 4288539
[1-[2-(dimethylazaniumyl)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 3607190
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[2-(4-methylphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 3665641
(4-fluorophenyl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 4598804
(E)-[2-(4-methoxycarbonylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxyphenyl)methanolate
CID 6246994
methyl 4-[hydroxy-[2-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3383440
methyl 4-[(E)-[(2S)-1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375126
[2-(4-bromophenyl)-1-[2-(diethylazaniumyl)ethyl]-4,5-dioxopyrrolidin-3-ylidene]-(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)methanolate
CID 4529418
(E)-(5-methyl-1-phenylpyrazol-4-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate
CID 6376906
(4-methylphenyl)-[2-(4-methylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxopyrrolidin-3-ylidene]methanolate
CID 5036226
methyl 4-[(E)-hydroxy-[(2S)-2-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-4,5-dioxopyrrolidin-3-ylidene]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98375373

Frequently Asked Questions

What is the IUPAC name of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The IUPAC name of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate (CID 3278971) is (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate.
What is the SMILES notation for (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The canonical SMILES for (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is COC(=O)c1[nH]c(C)c(C([O-])=C2C(=O)C(=O)N(CC[NH+]3CCOCC3)C2c2ccccc2)c1C.
What is the InChIKey of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
The InChIKey is KYKDIYZJYHOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-15-18(16(2)26-20(15)25(32)33-3)22(29)19-21(17-7-5-4-6-8-17)28(24(31)23(19)30)10-9-27-11-13-34-14-12-27/h4-8,21,26,29H,9-14H2,1-3H3.
What are the key properties of (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate?
(5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate has a molecular weight of 467.52 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)-[1-(2-morpholin-4-ium-4-ylethyl)-4,5-dioxo-2-phenylpyrrolidin-3-ylidene]methanolate is sourced from PubChem (CID 3278971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).