methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

C26H28N4O5 — CID 40837849

IUPACmethyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-16-21(29-14-6-5-8-19(29)27-16)23(31)20-22(17-9-11-18(12-10-17)26(34)35-4)30(25(33)24(20)32)15-7-13-28(2)3/h5-6,8-12,14,22,31H,7,13,15H2,1-4H3/t22-/m0/s1
InChIKeyDNGDUBDUKYGGQC-QFIPXVFZSA-N
MW476.53 g/mol
LogP2.80
Rot. Bonds7

About methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 40837849) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID40837849
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Namemethyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C26H28N4O5/c1-16-21(29-14-6-5-8-19(29)27-16)23(31)20-22(17-9-11-18(12-10-17)26(34)35-4)30(25(33)24(20)32)15-7-13-28(2)3/h5-6,8-12,14,22,31H,7,13,15H2,1-4H3/t22-/m0/s1
InChIKeyDNGDUBDUKYGGQC-QFIPXVFZSA-N
XLogP2.80
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate with MolForge

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Related Compounds

methyl 4-[(3E)-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-1-(2-methoxyethyl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 6319770
(4E,5R)-5-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98376250
(4E,5S)-5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98323236
5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 3670687
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98386496
5-(4-bromophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 3612361
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 98323351
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 28748009
(4E)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319845
(4E)-1-[2-(dimethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
CID 6319843
(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 28748017
[1-[3-(dimethylazaniumyl)propyl]-2-(4-methoxycarbonylphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanolate
CID 3932213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 40837849) is methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is COC(=O)c1ccc([C@H]2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is DNGDUBDUKYGGQC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-16-21(29-14-6-5-8-19(29)27-16)23(31)20-22(17-9-11-18(12-10-17)26(34)35-4)30(25(33)24(20)32)15-7-13-28(2)3/h5-6,8-12,14,22,31H,7,13,15H2,1-4H3/t22-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 476.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-[3-(dimethylamino)propyl]-3-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 40837849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).