7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde

C21H24N4O3 — CID 169212800

IUPAC7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde
SMILESCN/C=C(\c1cc2c(OCC3CCC(=O)N3)nccc2cc1C=O)C1CNC1
InChIInChI=1S/C21H24N4O3/c1-22-10-19(15-8-23-9-15)17-7-18-13(6-14(17)11-26)4-5-24-21(18)28-12-16-2-3-20(27)25-16/h4-7,10-11,15-16,22-23H,2-3,8-9,12H2,1H3,(H,25,27)/b19-10-
InChIKeyANWFLPROLYLBCA-GRSHGNNSSA-N
MW380.45 g/mol
LogP1.48
Rot. Bonds7

About 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde

7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde (PubChem CID 169212800) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde
PubChem CID169212800
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde
SMILESCN/C=C(\c1cc2c(OCC3CCC(=O)N3)nccc2cc1C=O)C1CNC1
InChIInChI=1S/C21H24N4O3/c1-22-10-19(15-8-23-9-15)17-7-18-13(6-14(17)11-26)4-5-24-21(18)28-12-16-2-3-20(27)25-16/h4-7,10-11,15-16,22-23H,2-3,8-9,12H2,1H3,(H,25,27)/b19-10-
InChIKeyANWFLPROLYLBCA-GRSHGNNSSA-N
XLogP1.48
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-1-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]isoquinoline-6-carbothioic S-acid
CID 142580683
5-[(5-oxopyrrolidin-2-yl)methoxy]-1,3-dihydroimidazo[4,5-g]isoquinolin-2-one
CID 142580621
N-hydroxy-7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 142580620
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
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
7-(oxetan-3-yloxy)-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carboxamide
CID 166972503
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-acetyl-6-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-2H-pyrido[3,4-g]isoquinolin-1-one
CID 170244662
1-[2-[(2S)-5-oxopyrrolidin-2-yl]ethoxy]-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 134214180

Frequently Asked Questions

What is the IUPAC name of 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde?
The IUPAC name of 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde (CID 169212800) is 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde.
What is the SMILES notation for 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde?
The canonical SMILES for 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde is CN/C=C(\c1cc2c(OCC3CCC(=O)N3)nccc2cc1C=O)C1CNC1.
What is the InChIKey of 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde?
The InChIKey is ANWFLPROLYLBCA-GRSHGNNSSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-22-10-19(15-8-23-9-15)17-7-18-13(6-14(17)11-26)4-5-24-21(18)28-12-16-2-3-20(27)25-16/h4-7,10-11,15-16,22-23H,2-3,8-9,12H2,1H3,(H,25,27)/b19-10-.
What are the key properties of 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde?
7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde has a molecular weight of 380.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(Z)-1-(azetidin-3-yl)-2-(methylamino)ethenyl]-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinoline-6-carbaldehyde is sourced from PubChem (CID 169212800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).