ethyl 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

C42H41N5O7 — CID 160990331

IUPACethyl 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
SMILESCCOC(=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/C22H22N2O4.C20H19N3O3/c1-4-28-20(25)19-15(2)8-9-18(23-19)17-7-5-6-16(14-17)10-11-22(27)12-13-24(3)21(22)26;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/h5-9,14,27H,4,12-13H2,1-3H3;3-7,12,26H,10-11H2,1-2H3,(H2,21,24)/t22-;20-/m00/s1
InChIKeyTUNPTGGRFWVSFK-RMFCRPEKSA-N
MW727.82 g/mol
LogP3.28
Rot. Bonds5

About ethyl 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

ethyl 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 (PubChem CID 160990331) has the molecular formula C42H41N5O7 and a molecular weight of 727.82 g/mol. Its IUPAC name is ethyl 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID160990331
Molecular FormulaC42H41N5O7
Molecular Weight727.82 g/mol
Exact Mass727.30
IUPAC Nameethyl 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
SMILESCCOC(=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/C22H22N2O4.C20H19N3O3/c1-4-28-20(25)19-15(2)8-9-18(23-19)17-7-5-6-16(14-17)10-11-22(27)12-13-24(3)21(22)26;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/h5-9,14,27H,4,12-13H2,1-3H3;3-7,12,26H,10-11H2,1-2H3,(H2,21,24)/t22-;20-/m00/s1
InChIKeyTUNPTGGRFWVSFK-RMFCRPEKSA-N
XLogP3.28
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500727.82
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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?
The IUPAC name of ethyl 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 (CID 160990331) is ethyl 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.
What is the SMILES notation for ethyl 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?
The canonical SMILES for ethyl 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 is CCOC(=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 ethyl 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?
The InChIKey is TUNPTGGRFWVSFK-RMFCRPEKSA-N. The full InChI is InChI=1S/C22H22N2O4.C20H19N3O3/c1-4-28-20(25)19-15(2)8-9-18(23-19)17-7-5-6-16(14-17)10-11-22(27)12-13-24(3)21(22)26;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/h5-9,14,27H,4,12-13H2,1-3H3;3-7,12,26H,10-11H2,1-2H3,(H2,21,24)/t22-;20-/m00/s1.
What are the key properties of ethyl 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?
ethyl 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 has a molecular weight of 727.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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 is sourced from PubChem (CID 160990331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).