methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C27H35N3O6 — CID 28722253

IUPACmethyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCOc1ccc([C@@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C27H35N3O6/c1-7-15-36-19-11-9-18(10-12-19)23-21(25(32)26(33)30(23)14-8-13-29(4)5)24(31)20-16(2)22(27(34)35-6)28-17(20)3/h9-12,23,28,31H,7-8,13-15H2,1-6H3/t23-/m1/s1
InChIKeyHAGVHELLGHRLTB-HSZRJFAPSA-N
MW497.59 g/mol
LogP3.58
Rot. Bonds10

About methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 28722253) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID28722253
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Namemethyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCCOc1ccc([C@@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C27H35N3O6/c1-7-15-36-19-11-9-18(10-12-19)23-21(25(32)26(33)30(23)14-8-13-29(4)5)24(31)20-16(2)22(27(34)35-6)28-17(20)3/h9-12,23,28,31H,7-8,13-15H2,1-6H3/t23-/m1/s1
InChIKeyHAGVHELLGHRLTB-HSZRJFAPSA-N
XLogP3.58
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[(Z)-[1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6250601
methyl 4-[(E)-[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5389873
methyl 4-[(Z)-[1-[2-(dimethylamino)ethyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 6083406
methyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3846504
methyl 4-[[1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 663527
methyl 4-[[1-[3-(diethylamino)propyl]-2-(4-ethoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3789575
ethyl 4-[[1-[3-(dimethylamino)propyl]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3252993
ethyl 4-[(E)-[(2R)-1-[3-(dimethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 98387574
methyl 4-[[2-(2,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5268315
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
methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28663422
methyl 4-[[(2S)-1-[3-(diethylamino)propyl]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 28685935

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 28722253) is methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCCOc1ccc([C@@H]2C(=C(O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is HAGVHELLGHRLTB-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-7-15-36-19-11-9-18(10-12-19)23-21(25(32)26(33)30(23)14-8-13-29(4)5)24(31)20-16(2)22(27(34)35-6)28-17(20)3/h9-12,23,28,31H,7-8,13-15H2,1-6H3/t23-/m1/s1.
What are the key properties of methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2R)-1-[3-(dimethylamino)propyl]-4,5-dioxo-2-(4-propoxyphenyl)pyrrolidin-3-ylidene]-hydroxymethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 28722253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).