1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

C24H25N3O4 — CID 155351016

IUPAC1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC[C@@H]3CC(Cc4ccccc4)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C24H25N3O4/c1-30-21-14-19-16(13-20(21)22(25)28)7-9-26-24(19)31-10-8-18-12-17(23(29)27-18)11-15-5-3-2-4-6-15/h2-7,9,13-14,17-18H,8,10-12H2,1H3,(H2,25,28)(H,27,29)/t17?,18-/m1/s1
InChIKeyFZTIAHGVEFYNAK-QRWMCTBCSA-N
MW419.48 g/mol
LogP2.86
Rot. Bonds8

About 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide

1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (PubChem CID 155351016) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
PubChem CID155351016
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
SMILESCOc1cc2c(OCC[C@@H]3CC(Cc4ccccc4)C(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C24H25N3O4/c1-30-21-14-19-16(13-20(21)22(25)28)7-9-26-24(19)31-10-8-18-12-17(23(29)27-18)11-15-5-3-2-4-6-15/h2-7,9,13-14,17-18H,8,10-12H2,1H3,(H2,25,28)(H,27,29)/t17?,18-/m1/s1
InChIKeyFZTIAHGVEFYNAK-QRWMCTBCSA-N
XLogP2.86
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S,4S)-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460969
1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460860
1-[2-[6-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 134214185
7-methoxy-1-[[(2S,4S)-4-(oxetan-3-yl)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414738
1-[2-[(2R,4S)-3-(fluoromethyl)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 170055370
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
1-[2-[(1R,2R,5S)-5-fluoro-4-oxo-3-azabicyclo[3.2.0]heptan-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide
CID 134214227
1-[2-[(2S)-4-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134490785
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972371
1-[[(2S,3R,4R)-3,4-dimethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414733
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
7-methoxy-1-[[(1S,2S,5R)-6-methyl-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]isoquinoline-6-carboxamide
CID 118414309

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide (CID 155351016) is 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is COc1cc2c(OCC[C@@H]3CC(Cc4ccccc4)C(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
The InChIKey is FZTIAHGVEFYNAK-QRWMCTBCSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-30-21-14-19-16(13-20(21)22(25)28)7-9-26-24(19)31-10-8-18-12-17(23(29)27-18)11-15-5-3-2-4-6-15/h2-7,9,13-14,17-18H,8,10-12H2,1H3,(H2,25,28)(H,27,29)/t17?,18-/m1/s1.
What are the key properties of 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide?
1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-4-benzyl-5-oxopyrrolidin-2-yl]ethoxy]-7-methoxyisoquinoline-6-carboxamide is sourced from PubChem (CID 155351016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).