2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one

C22H26N2O3 — CID 134242858

IUPAC2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1O[C@H]1CCN(CCN2CCc3ccccc3C2=O)C1
InChIInChI=1S/C22H26N2O3/c1-26-20-8-4-5-9-21(20)27-18-11-12-23(16-18)14-15-24-13-10-17-6-2-3-7-19(17)22(24)25/h2-9,18H,10-16H2,1H3/t18-/m0/s1
InChIKeyFXPFUGAREIYLHS-SFHVURJKSA-N
MW366.46 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one

2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 134242858) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID134242858
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1ccccc1O[C@H]1CCN(CCN2CCc3ccccc3C2=O)C1
InChIInChI=1S/C22H26N2O3/c1-26-20-8-4-5-9-21(20)27-18-11-12-23(16-18)14-15-24-13-10-17-6-2-3-7-19(17)22(24)25/h2-9,18H,10-16H2,1H3/t18-/m0/s1
InChIKeyFXPFUGAREIYLHS-SFHVURJKSA-N
XLogP2.85
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one (CID 134242858) is 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one is COc1ccccc1O[C@H]1CCN(CCN2CCc3ccccc3C2=O)C1.
What is the InChIKey of 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is FXPFUGAREIYLHS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-26-20-8-4-5-9-21(20)27-18-11-12-23(16-18)14-15-24-13-10-17-6-2-3-7-19(17)22(24)25/h2-9,18H,10-16H2,1H3/t18-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one?
2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 366.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 134242858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).