1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

C19H23N3O4 — CID 134214180

IUPAC1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C19H23N3O4/c1-11(2)26-16-10-14-12(9-15(16)18(20)24)5-7-21-19(14)25-8-6-13-3-4-17(23)22-13/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H2,20,24)(H,22,23)/t13-/m0/s1
InChIKeyNQHWCDQMNZGAOB-ZDUSSCGKSA-N
MW357.41 g/mol
LogP2.17
Rot. Bonds7

About 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 134214180) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
PubChem CID134214180
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
SMILESCC(C)Oc1cc2c(OCC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIInChI=1S/C19H23N3O4/c1-11(2)26-16-10-14-12(9-15(16)18(20)24)5-7-21-19(14)25-8-6-13-3-4-17(23)22-13/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H2,20,24)(H,22,23)/t13-/m0/s1
InChIKeyNQHWCDQMNZGAOB-ZDUSSCGKSA-N
XLogP2.17
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460860
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-(3-hydroxyoxetan-3-yl)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134490785
1-[2-[(2R,4S)-4-hydroxy-5-oxo-4-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214219
1-methoxy-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 126639424
1-[[(2S,4R)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414884
1-[[(2S,4S)-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414742
4-[[(2R)-5-oxopyrrolidin-2-yl]methoxy]-6-propan-2-yloxyquinoline-7-carboxamide
CID 138726883
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503
1-[(4-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972371
1-[[(2R)-2-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414316
1-[[(2S,4R)-4-fluoro-4-methyl-5-oxopyrrolidin-2-yl]methoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 118414670

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The IUPAC name of 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 134214180) is 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide.
What is the SMILES notation for 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The canonical SMILES for 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OCC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
The InChIKey is NQHWCDQMNZGAOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-11(2)26-16-10-14-12(9-15(16)18(20)24)5-7-21-19(14)25-8-6-13-3-4-17(23)22-13/h5,7,9-11,13H,3-4,6,8H2,1-2H3,(H2,20,24)(H,22,23)/t13-/m0/s1.
What are the key properties of 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide?
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 134214180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).