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

C23H25N3O3 — CID 170244612

IUPAC4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESO=C1CC[C@@H](CCOc2nccc3cc4c(=O)[nH]cc(C5CCCC5)c4cc23)N1
InChIInChI=1S/C23H25N3O3/c27-21-6-5-16(26-21)8-10-29-23-17-12-18-19(11-15(17)7-9-24-23)22(28)25-13-20(18)14-3-1-2-4-14/h7,9,11-14,16H,1-6,8,10H2,(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyAHIMGXCHXHMIJV-INIZCTEOSA-N
MW391.47 g/mol
LogP3.78
Rot. Bonds5

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

4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one (PubChem CID 170244612) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one.

Molecular Properties

Compound Name4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
PubChem CID170244612
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESO=C1CC[C@@H](CCOc2nccc3cc4c(=O)[nH]cc(C5CCCC5)c4cc23)N1
InChIInChI=1S/C23H25N3O3/c27-21-6-5-16(26-21)8-10-29-23-17-12-18-19(11-15(17)7-9-24-23)22(28)25-13-20(18)14-3-1-2-4-14/h7,9,11-14,16H,1-6,8,10H2,(H,25,28)(H,26,27)/t16-/m0/s1
InChIKeyAHIMGXCHXHMIJV-INIZCTEOSA-N
XLogP3.78
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclopentyl-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-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 170244662
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-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-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
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180
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-[[(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-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
The IUPAC name of 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one (CID 170244612) is 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one.
What is the SMILES notation for 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
The canonical SMILES for 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one is O=C1CC[C@@H](CCOc2nccc3cc4c(=O)[nH]cc(C5CCCC5)c4cc23)N1.
What is the InChIKey of 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
The InChIKey is AHIMGXCHXHMIJV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H25N3O3/c27-21-6-5-16(26-21)8-10-29-23-17-12-18-19(11-15(17)7-9-24-23)22(28)25-13-20(18)14-3-1-2-4-14/h7,9,11-14,16H,1-6,8,10H2,(H,25,28)(H,26,27)/t16-/m0/s1.
What are the key properties of 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one?
4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one has a molecular weight of 391.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one is sourced from PubChem (CID 170244612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).