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

C48H41N5O7 — CID 160524620

IUPACethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc2ccccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3cc4ccccc4c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C25H22N2O4.C23H19N3O3/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29;1-26-12-11-23(29,22(26)28)10-9-15-5-4-7-17(13-15)19-14-16-6-2-3-8-18(16)20(25-19)21(24)27/h4-10,15-16,30H,3,13-14H2,1-2H3;2-8,13-14,29H,11-12H2,1H3,(H2,24,27)/t25-;23-/m00/s1
InChIKeyQUSOYGSUDFSEOC-ZNQXDKMNSA-N
MW799.88 g/mol
LogP4.97
Rot. Bonds5

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

ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide (PubChem CID 160524620) has the molecular formula C48H41N5O7 and a molecular weight of 799.88 g/mol. Its IUPAC name is ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Nameethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide
PubChem CID160524620
Molecular FormulaC48H41N5O7
Molecular Weight799.88 g/mol
Exact Mass799.30
IUPAC Nameethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide
SMILESCCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc2ccccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3cc4ccccc4c(C(N)=O)n3)c2)C1=O
InChIInChI=1S/C25H22N2O4.C23H19N3O3/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29;1-26-12-11-23(29,22(26)28)10-9-15-5-4-7-17(13-15)19-14-16-6-2-3-8-18(16)20(25-19)21(24)27/h4-10,15-16,30H,3,13-14H2,1-2H3;2-8,13-14,29H,11-12H2,1H3,(H2,24,27)/t25-;23-/m00/s1
InChIKeyQUSOYGSUDFSEOC-ZNQXDKMNSA-N
XLogP4.97
TPSA176.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500799.88
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide?
The IUPAC name of ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide (CID 160524620) is ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide is CCOC(=O)c1nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)cc2ccccc12.CN1CC[C@@](O)(C#Cc2cccc(-c3cc4ccccc4c(C(N)=O)n3)c2)C1=O.
What is the InChIKey of ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide?
The InChIKey is QUSOYGSUDFSEOC-ZNQXDKMNSA-N. The full InChI is InChI=1S/C25H22N2O4.C23H19N3O3/c1-3-31-23(28)22-20-10-5-4-8-18(20)16-21(26-22)19-9-6-7-17(15-19)11-12-25(30)13-14-27(2)24(25)29;1-26-12-11-23(29,22(26)28)10-9-15-5-4-7-17(13-15)19-14-16-6-2-3-8-18(16)20(25-19)21(24)27/h4-10,15-16,30H,3,13-14H2,1-2H3;2-8,13-14,29H,11-12H2,1H3,(H2,24,27)/t25-;23-/m00/s1.
What are the key properties of ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide?
ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide has a molecular weight of 799.88 g/mol, XLogP of 4.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxylate;3-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 160524620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).