4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C27H36N2O2 — CID 68784473

IUPAC4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCOCCCC(=O)N1CCc2cc(-c3ccc(CCN4CCCC4C)cc3)ccc2C1
InChIInChI=1S/C27H36N2O2/c1-21-5-3-15-28(21)16-13-22-7-9-23(10-8-22)24-11-12-26-20-29(17-14-25(26)19-24)27(30)6-4-18-31-2/h7-12,19,21H,3-6,13-18,20H2,1-2H3
InChIKeyBYNIMYTZCQTWEG-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.69
Rot. Bonds8

About 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 68784473) has the molecular formula C27H36N2O2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID68784473
Molecular FormulaC27H36N2O2
Molecular Weight420.60 g/mol
Exact Mass420.28
IUPAC Name4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCOCCCC(=O)N1CCc2cc(-c3ccc(CCN4CCCC4C)cc3)ccc2C1
InChIInChI=1S/C27H36N2O2/c1-21-5-3-15-28(21)16-13-22-7-9-23(10-8-22)24-11-12-26-20-29(17-14-25(26)19-24)27(30)6-4-18-31-2/h7-12,19,21H,3-6,13-18,20H2,1-2H3
InChIKeyBYNIMYTZCQTWEG-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.69
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-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]butan-1-one
CID 68784597
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
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
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
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904
[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
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
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
1-[(5S)-6-chloro-5-methyl-8-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethanone
CID 59635368
N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 68784473) is 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is COCCCC(=O)N1CCc2cc(-c3ccc(CCN4CCCC4C)cc3)ccc2C1.
What is the InChIKey of 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is BYNIMYTZCQTWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O2/c1-21-5-3-15-28(21)16-13-22-7-9-23(10-8-22)24-11-12-26-20-29(17-14-25(26)19-24)27(30)6-4-18-31-2/h7-12,19,21H,3-6,13-18,20H2,1-2H3.
What are the key properties of 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 420.60 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 68784473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).