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

C20H17N5O3 — CID 169212843

IUPAC6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESO=C1CC[C@@H](COc2nccc3cc4c(=O)[nH]cc(-c5cn[nH]c5)c4cc23)N1
InChIInChI=1S/C20H17N5O3/c26-18-2-1-13(25-18)10-28-20-14-6-15-16(5-11(14)3-4-21-20)19(27)22-9-17(15)12-7-23-24-8-12/h3-9,13H,1-2,10H2,(H,22,27)(H,23,24)(H,25,26)/t13-/m0/s1
InChIKeyCRELWBWFZPEFFC-ZDUSSCGKSA-N
MW375.39 g/mol
LogP2.12
Rot. Bonds4

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

6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one (PubChem CID 169212843) has the molecular formula C20H17N5O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one.

Molecular Properties

Compound Name6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one
PubChem CID169212843
Molecular FormulaC20H17N5O3
Molecular Weight375.39 g/mol
Exact Mass375.13
IUPAC Name6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one
SMILESO=C1CC[C@@H](COc2nccc3cc4c(=O)[nH]cc(-c5cn[nH]c5)c4cc23)N1
InChIInChI=1S/C20H17N5O3/c26-18-2-1-13(25-18)10-28-20-14-6-15-16(5-11(14)3-4-21-20)19(27)22-9-17(15)12-7-23-24-8-12/h3-9,13H,1-2,10H2,(H,22,27)(H,23,24)(H,25,26)/t13-/m0/s1
InChIKeyCRELWBWFZPEFFC-ZDUSSCGKSA-N
XLogP2.12
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-prop-2-enyl-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212887
5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydroimidazo[4,5-g]isoquinolin-2-one
CID 142580621
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-[(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
7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde
CID 169212800
6-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-4-propan-2-yl-2H-pyrido[3,4-g]isoquinolin-1-one
CID 169212898

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one?
The IUPAC name of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one (CID 169212843) is 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one.
What is the SMILES notation for 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one?
The canonical SMILES for 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one is O=C1CC[C@@H](COc2nccc3cc4c(=O)[nH]cc(-c5cn[nH]c5)c4cc23)N1.
What is the InChIKey of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one?
The InChIKey is CRELWBWFZPEFFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17N5O3/c26-18-2-1-13(25-18)10-28-20-14-6-15-16(5-11(14)3-4-21-20)19(27)22-9-17(15)12-7-23-24-8-12/h3-9,13H,1-2,10H2,(H,22,27)(H,23,24)(H,25,26)/t13-/m0/s1.
What are the key properties of 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one?
6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one has a molecular weight of 375.39 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]-4-(1H-pyrazol-4-yl)-2H-pyrido[3,4-g]isoquinolin-1-one is sourced from PubChem (CID 169212843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).