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

C20H19N3O3 — CID 169212887

IUPAC6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESC=CCc1c[nH]c(=O)c2cc3ccnc(OC[C@@H]4CCC(=O)N4)c3cc12
InChIInChI=1S/C20H19N3O3/c1-2-3-13-10-22-19(25)17-8-12-6-7-21-20(16(12)9-15(13)17)26-11-14-4-5-18(24)23-14/h2,6-10,14H,1,3-5,11H2,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyKBRMWMHSYKCZKQ-AWEZNQCLSA-N
MW349.39 g/mol
LogP2.46
Rot. Bonds5

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

6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one (PubChem CID 169212887) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one
PubChem CID169212887
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESC=CCc1c[nH]c(=O)c2cc3ccnc(OC[C@@H]4CCC(=O)N4)c3cc12
InChIInChI=1S/C20H19N3O3/c1-2-3-13-10-22-19(25)17-8-12-6-7-21-20(16(12)9-15(13)17)26-11-14-4-5-18(24)23-14/h2,6-10,14H,1,3-5,11H2,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeyKBRMWMHSYKCZKQ-AWEZNQCLSA-N
XLogP2.46
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212825
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
4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 170244612
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
4-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 170244662
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
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768
7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde
CID 169212800
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one?
The IUPAC name of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one (CID 169212887) is 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one.
What is the SMILES notation for 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one?
The canonical SMILES for 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one is C=CCc1c[nH]c(=O)c2cc3ccnc(OC[C@@H]4CCC(=O)N4)c3cc12.
What is the InChIKey of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one?
The InChIKey is KBRMWMHSYKCZKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-2-3-13-10-22-19(25)17-8-12-6-7-21-20(16(12)9-15(13)17)26-11-14-4-5-18(24)23-14/h2,6-10,14H,1,3-5,11H2,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one?
6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one has a molecular weight of 349.39 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one is sourced from PubChem (CID 169212887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).