1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile

C18H19N3O3 — CID 139472480

IUPAC1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
SMILESCCC1CC(=O)NC1COc1nccc2cc(C#N)c(OC)cc12
InChIInChI=1S/C18H19N3O3/c1-3-11-7-17(22)21-15(11)10-24-18-14-8-16(23-2)13(9-19)6-12(14)4-5-20-18/h4-6,8,11,15H,3,7,10H2,1-2H3,(H,21,22)
InChIKeyWILJVEBJWDCAPM-UHFFFAOYSA-N
MW325.37 g/mol
LogP2.41
Rot. Bonds5

About 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile

1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile (PubChem CID 139472480) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
PubChem CID139472480
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile
SMILESCCC1CC(=O)NC1COc1nccc2cc(C#N)c(OC)cc12
InChIInChI=1S/C18H19N3O3/c1-3-11-7-17(22)21-15(11)10-24-18-14-8-16(23-2)13(9-19)6-12(14)4-5-20-18/h4-6,8,11,15H,3,7,10H2,1-2H3,(H,21,22)
InChIKeyWILJVEBJWDCAPM-UHFFFAOYSA-N
XLogP2.41
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1-[[(2S,3R)-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carbonitrile
CID 146599023
7-methoxy-1-[[(1R)-3-oxo-2-azabicyclo[3.1.0]hexan-1-yl]methoxy]isoquinoline-6-carbonitrile
CID 137394898
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-8-fluoro-7-methoxyisoquinoline-6-carboxamide
CID 166972423
5-azaspiro[2.4]heptan-6-one;1,7-dimethoxyisoquinoline-6-carbonitrile
CID 145264168
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
1-methoxy-7-(2-methoxyethoxy)isoquinoline-6-carbonitrile
CID 126639429
1-[[(2S,3R,4R)-4-amino-3-ethyl-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414818
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414016
1-[[(2S,3R,4R)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118414556
1-[[(1S,2S,5R,6S)-6-fluoro-4-oxo-3-azabicyclo[3.1.0]hexan-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
CID 118424430
[7-methoxy-1-[(5-oxopyrrolidin-2-yl)methoxy]isoquinolin-6-yl]thiourea
CID 155092768

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile?
The IUPAC name of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile (CID 139472480) is 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile?
The canonical SMILES for 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile is CCC1CC(=O)NC1COc1nccc2cc(C#N)c(OC)cc12.
What is the InChIKey of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile?
The InChIKey is WILJVEBJWDCAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-3-11-7-17(22)21-15(11)10-24-18-14-8-16(23-2)13(9-19)6-12(14)4-5-20-18/h4-6,8,11,15H,3,7,10H2,1-2H3,(H,21,22).
What are the key properties of 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile?
1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile has a molecular weight of 325.37 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-5-oxopyrrolidin-2-yl)methoxy]-7-methoxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 139472480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).