methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate

C24H24N4O5 — CID 123599950

IUPACmethyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OC)c1cc(C(=O)NC)ccc1Nc1cccc(C#CC2(O)CCN(C)C2=O)c1
InChIInChI=1S/C24H24N4O5/c1-26-21(29)16-7-8-19(18(14-16)20(25)22(30)33-3)27-17-6-4-5-15(13-17)9-10-24(32)11-12-28(2)23(24)31/h4-8,13-14,25,27,32H,11-12H2,1-3H3,(H,26,29)/b25-20-
InChIKeyDQHDNNCNMKFUKV-QQTULTPQSA-N
MW448.48 g/mol
LogP1.28
Rot. Bonds5

About methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate

methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate (PubChem CID 123599950) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate
PubChem CID123599950
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Namemethyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate
SMILES[H]/N=C(\C(=O)OC)c1cc(C(=O)NC)ccc1Nc1cccc(C#CC2(O)CCN(C)C2=O)c1
InChIInChI=1S/C24H24N4O5/c1-26-21(29)16-7-8-19(18(14-16)20(25)22(30)33-3)27-17-6-4-5-15(13-17)9-10-24(32)11-12-28(2)23(24)31/h4-8,13-14,25,27,32H,11-12H2,1-3H3,(H,26,29)/b25-20-
InChIKeyDQHDNNCNMKFUKV-QQTULTPQSA-N
XLogP1.28
TPSA131.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(1-imino-3-methyliminopropan-2-yl)phenyl]-2-iminoacetamide
CID 123477781
(3R)-3-[2-(3-ethanimidoylphenyl)ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 158179069
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxamide
CID 140729025
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
CID 141444815
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-7-methoxy-1H-indazole-3-carboxamide
CID 122508705
N-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxamide
CID 122508619
4-(dimethylcarbamoylamino)-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazole-3-carboxamide
CID 122508707
N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
CID 122508504
3-[2-[3-(C-ethenyl-N-methylcarbonimidoyl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 123420096
methyl 3-amino-5-fluoro-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxylate
CID 123256368
7-fluoro-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]quinazoline-4-carboxamide
CID 123676299

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate?
The IUPAC name of methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate (CID 123599950) is methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate.
What is the SMILES notation for methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate?
The canonical SMILES for methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate is [H]/N=C(\C(=O)OC)c1cc(C(=O)NC)ccc1Nc1cccc(C#CC2(O)CCN(C)C2=O)c1.
What is the InChIKey of methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate?
The InChIKey is DQHDNNCNMKFUKV-QQTULTPQSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-26-21(29)16-7-8-19(18(14-16)20(25)22(30)33-3)27-17-6-4-5-15(13-17)9-10-24(32)11-12-28(2)23(24)31/h4-8,13-14,25,27,32H,11-12H2,1-3H3,(H,26,29)/b25-20-.
What are the key properties of methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate?
methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate has a molecular weight of 448.48 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]anilino]-5-(methylcarbamoyl)phenyl]-2-iminoacetate is sourced from PubChem (CID 123599950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).