4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one

C26H34N2O2 — CID 68784597

IUPAC4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCOCCCC(=O)N1Cc2ccc(-c3ccc(CCN4CCCC4C)cc3)cc2C1
InChIInChI=1S/C26H34N2O2/c1-20-5-3-14-27(20)15-13-21-7-9-22(10-8-21)23-11-12-24-18-28(19-25(24)17-23)26(29)6-4-16-30-2/h7-12,17,20H,3-6,13-16,18-19H2,1-2H3
InChIKeyFKGJWDSFJBRSHE-UHFFFAOYSA-N
MW406.57 g/mol
LogP4.65
Rot. Bonds8

About 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one

4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one (PubChem CID 68784597) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one
PubChem CID68784597
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one
SMILESCOCCCC(=O)N1Cc2ccc(-c3ccc(CCN4CCCC4C)cc3)cc2C1
InChIInChI=1S/C26H34N2O2/c1-20-5-3-14-27(20)15-13-21-7-9-22(10-8-21)23-11-12-24-18-28(19-25(24)17-23)26(29)6-4-16-30-2/h7-12,17,20H,3-6,13-16,18-19H2,1-2H3
InChIKeyFKGJWDSFJBRSHE-UHFFFAOYSA-N
XLogP4.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 68784473
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904
5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 73292216
methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
CID 73292221
2,2,3,3-tetrafluoro-4-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoic acid
CID 123263913
3-hydroxy-5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
CID 73292035
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
5-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1H-pyridin-2-one;hydrochloride
CID 68784426
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one?
The IUPAC name of 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one (CID 68784597) is 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one is COCCCC(=O)N1Cc2ccc(-c3ccc(CCN4CCCC4C)cc3)cc2C1.
What is the InChIKey of 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one?
The InChIKey is FKGJWDSFJBRSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-20-5-3-14-27(20)15-13-21-7-9-22(10-8-21)23-11-12-24-18-28(19-25(24)17-23)26(29)6-4-16-30-2/h7-12,17,20H,3-6,13-16,18-19H2,1-2H3.
What are the key properties of 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one?
4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one has a molecular weight of 406.57 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one is sourced from PubChem (CID 68784597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).