[5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone

C27H32N2O2 — CID 68782789

IUPAC[5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc3cn(C(=O)C4CCOCC4)cc3c2)cc1
InChIInChI=1S/C27H32N2O2/c1-20-3-2-13-28(20)14-10-21-4-6-22(7-5-21)24-8-9-25-18-29(19-26(25)17-24)27(30)23-11-15-31-16-12-23/h4-9,17-20,23H,2-3,10-16H2,1H3/t20-/m1/s1
InChIKeyJEHNQKJCGARRKG-HXUWFJFHSA-N
MW416.57 g/mol
LogP5.40
Rot. Bonds5

About [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone

[5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone (PubChem CID 68782789) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone
PubChem CID68782789
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name[5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc3cn(C(=O)C4CCOCC4)cc3c2)cc1
InChIInChI=1S/C27H32N2O2/c1-20-3-2-13-28(20)14-10-21-4-6-22(7-5-21)24-8-9-25-18-29(19-26(25)17-24)27(30)23-11-15-31-16-12-23/h4-9,17-20,23H,2-3,10-16H2,1H3/t20-/m1/s1
InChIKeyJEHNQKJCGARRKG-HXUWFJFHSA-N
XLogP5.40
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(oxan-4-yl)methanone;hydrochloride
CID 68785534
(2R)-2-methyl-1-[2-[6-(4-methylphenyl)naphthalen-2-yl]ethyl]pyrrolidine
CID 11602364
[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 24966407
4-[2-(2-methylpyrrolidin-1-yl)ethyl]benzoic acid
CID 79680062
2-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propanoic acid
CID 166770247
4-[6-[2-(2-methylpiperidin-1-yl)ethyl]naphthalen-2-yl]benzonitrile
CID 57418062
2-hydroxy-1-[5-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 68783904
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]-1,3-dioxol-2-one
CID 141238596
1-[4-methyl-6-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 68783100
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-6-pyridin-4-ylquinoline
CID 10064429
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]propane-1,3-diol
CID 68750943

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone?
The IUPAC name of [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone (CID 68782789) is [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone is C[C@@H]1CCCN1CCc1ccc(-c2ccc3cn(C(=O)C4CCOCC4)cc3c2)cc1.
What is the InChIKey of [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone?
The InChIKey is JEHNQKJCGARRKG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H32N2O2/c1-20-3-2-13-28(20)14-10-21-4-6-22(7-5-21)24-8-9-25-18-29(19-26(25)17-24)27(30)23-11-15-31-16-12-23/h4-9,17-20,23H,2-3,10-16H2,1H3/t20-/m1/s1.
What are the key properties of [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone?
[5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]isoindol-2-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 68782789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).