4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one

C20H19N3O4 — CID 170244662

IUPAC4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESCC(=O)c1c[nH]c(=O)c2cc3ccnc(OCC[C@@H]4CCC(=O)N4)c3cc12
InChIInChI=1S/C20H19N3O4/c1-11(24)17-10-22-19(26)16-8-12-4-6-21-20(14(12)9-15(16)17)27-7-5-13-2-3-18(25)23-13/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyGBSNEXYAHCJHPB-ZDUSSCGKSA-N
MW365.39 g/mol
LogP2.33
Rot. Bonds5

About 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one

4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one (PubChem CID 170244662) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one.

Molecular Properties

Compound Name4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
PubChem CID170244662
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESCC(=O)c1c[nH]c(=O)c2cc3ccnc(OCC[C@@H]4CCC(=O)N4)c3cc12
InChIInChI=1S/C20H19N3O4/c1-11(24)17-10-22-19(26)16-8-12-4-6-21-20(14(12)9-15(16)17)27-7-5-13-2-3-18(25)23-13/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,22,26)(H,23,25)/t13-/m0/s1
InChIKeyGBSNEXYAHCJHPB-ZDUSSCGKSA-N
XLogP2.33
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one with MolForge

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Related Compounds

4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 170244612
4-ethyl-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212825
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212887
6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212843
tert-butyl 3-[1-oxo-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-4-yl]azetidine-1-carboxylate
CID 169212882
7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydroimidazo[4,5-g]isoquinolin-2-one
CID 142580621
5-[(6-bromoisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
CID 123341337
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768
1-[2-[(2S)-4-methyl-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 139460860

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
The IUPAC name of 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one (CID 170244662) is 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one.
What is the SMILES notation for 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
The canonical SMILES for 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one is CC(=O)c1c[nH]c(=O)c2cc3ccnc(OCC[C@@H]4CCC(=O)N4)c3cc12.
What is the InChIKey of 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
The InChIKey is GBSNEXYAHCJHPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11(24)17-10-22-19(26)16-8-12-4-6-21-20(14(12)9-15(16)17)27-7-5-13-2-3-18(25)23-13/h4,6,8-10,13H,2-3,5,7H2,1H3,(H,22,26)(H,23,25)/t13-/m0/s1.
What are the key properties of 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one has a molecular weight of 365.39 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one is sourced from PubChem (CID 170244662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).