4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile

C18H23N3O2 — CID 110448102

IUPAC4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1cccc2c1C(=O)N(CC(C)CN1CCOCC1)C2C#N
InChIInChI=1S/C18H23N3O2/c1-13(11-20-6-8-23-9-7-20)12-21-16(10-19)15-5-3-4-14(2)17(15)18(21)22/h3-5,13,16H,6-9,11-12H2,1-2H3
InChIKeySTSYUYCABWOOCW-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.98
Rot. Bonds4

About 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile

4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile (PubChem CID 110448102) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile.

Molecular Properties

Compound Name4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
PubChem CID110448102
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile
SMILESCc1cccc2c1C(=O)N(CC(C)CN1CCOCC1)C2C#N
InChIInChI=1S/C18H23N3O2/c1-13(11-20-6-8-23-9-7-20)12-21-16(10-19)15-5-3-4-14(2)17(15)18(21)22/h3-5,13,16H,6-9,11-12H2,1-2H3
InChIKeySTSYUYCABWOOCW-UHFFFAOYSA-N
XLogP1.98
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-hydroxypropyl)-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448057
4-methyl-3-oxo-2-[(1-phenylcyclopropyl)methyl]-1H-isoindole-1-carbonitrile
CID 110448096
3-methyl-2-(1-morpholin-4-ylpropan-2-ylamino)benzonitrile
CID 107106633
2-[1-(4-methoxyphenyl)ethyl]-4-methyl-3-oxo-1H-isoindole-1-carbonitrile
CID 110448100
3-[1-(1-morpholin-4-ylpropan-2-ylamino)ethyl]benzonitrile
CID 43779519
4-chloro-2-(3-methoxypropyl)-3-oxo-1H-isoindole-1-carbonitrile
CID 110448353
3-hydroxy-7-methyl-2-propyl-3H-isoindol-1-one
CID 91030977
2-(2-methylphenyl)-3-(2-morpholin-4-ylethyl)-1,3-thiazinan-4-one
CID 74224335
N-(1-morpholin-4-ylpropan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 43675875
1-morpholin-4-ylpropan-2-yl 2-methylbenzoate chloride
CID 53347672
bis(1-morpholin-4-ylpropan-2-yl) 4-(3-cyanophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70633754
(2S,3R)-2-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-6-oxopiperidine-3-carboxylic acid
CID 95291759

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The IUPAC name of 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile (CID 110448102) is 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile.
What is the SMILES notation for 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The canonical SMILES for 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile is Cc1cccc2c1C(=O)N(CC(C)CN1CCOCC1)C2C#N.
What is the InChIKey of 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
The InChIKey is STSYUYCABWOOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-13(11-20-6-8-23-9-7-20)12-21-16(10-19)15-5-3-4-14(2)17(15)18(21)22/h3-5,13,16H,6-9,11-12H2,1-2H3.
What are the key properties of 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile?
4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methyl-3-morpholin-4-ylpropyl)-3-oxo-1H-isoindole-1-carbonitrile is sourced from PubChem (CID 110448102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).