6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate

C41H39N5O7 — CID 159076845

IUPAC6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)ccc1C.Cc1ccc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O
InChIInChI=1S/C21H20N2O4.C20H19N3O3/c1-14-7-8-17(22-18(14)19(24)27-3)16-6-4-5-15(13-16)9-10-21(26)11-12-23(2)20(21)25;1-13-6-7-16(22-17(13)18(21)24)15-5-3-4-14(12-15)8-9-20(26)10-11-23(2)19(20)25/h4-8,13,26H,11-12H2,1-3H3;3-7,12,26H,10-11H2,1-2H3,(H2,21,24)/t21-;20-/m00/s1
InChIKeyKAIXNGPTOLGQPI-UQMKSMMSSA-N
MW713.79 g/mol
LogP2.89
Rot. Bonds4

About 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate

6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate (PubChem CID 159076845) has the molecular formula C41H39N5O7 and a molecular weight of 713.79 g/mol. Its IUPAC name is 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate
PubChem CID159076845
Molecular FormulaC41H39N5O7
Molecular Weight713.79 g/mol
Exact Mass713.28
IUPAC Name6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)ccc1C.Cc1ccc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O
InChIInChI=1S/C21H20N2O4.C20H19N3O3/c1-14-7-8-17(22-18(14)19(24)27-3)16-6-4-5-15(13-16)9-10-21(26)11-12-23(2)20(21)25;1-13-6-7-16(22-17(13)18(21)24)15-5-3-4-14(12-15)8-9-20(26)10-11-23(2)19(20)25/h4-8,13,26H,11-12H2,1-3H3;3-7,12,26H,10-11H2,1-2H3,(H2,21,24)/t21-;20-/m00/s1
InChIKeyKAIXNGPTOLGQPI-UQMKSMMSSA-N
XLogP2.89
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.79
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate?
The IUPAC name of 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate (CID 159076845) is 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate.
What is the SMILES notation for 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate?
The canonical SMILES for 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate is COC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)ccc1C.Cc1ccc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)nc1C(N)=O.
What is the InChIKey of 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate?
The InChIKey is KAIXNGPTOLGQPI-UQMKSMMSSA-N. The full InChI is InChI=1S/C21H20N2O4.C20H19N3O3/c1-14-7-8-17(22-18(14)19(24)27-3)16-6-4-5-15(13-16)9-10-21(26)11-12-23(2)20(21)25;1-13-6-7-16(22-17(13)18(21)24)15-5-3-4-14(12-15)8-9-20(26)10-11-23(2)19(20)25/h4-8,13,26H,11-12H2,1-3H3;3-7,12,26H,10-11H2,1-2H3,(H2,21,24)/t21-;20-/m00/s1.
What are the key properties of 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate?
6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate has a molecular weight of 713.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxamide;methyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 159076845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).