3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one

C21H20N2O3 — CID 94578408

IUPAC3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCOc1cccc([C@@H]2CCCN2C(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C21H20N2O3/c1-26-16-8-4-7-15(12-16)19-10-5-11-23(19)21(25)18-13-14-6-2-3-9-17(14)20(24)22-18/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyDJRDUCBMIAOGTH-IBGZPJMESA-N
MW348.40 g/mol
LogP3.51
Rot. Bonds3

About 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one

3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 94578408) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID94578408
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESCOc1cccc([C@@H]2CCCN2C(=O)c2cc3ccccc3c(=O)[nH]2)c1
InChIInChI=1S/C21H20N2O3/c1-26-16-8-4-7-15(12-16)19-10-5-11-23(19)21(25)18-13-14-6-2-3-9-17(14)20(24)22-18/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,22,24)/t19-/m0/s1
InChIKeyDJRDUCBMIAOGTH-IBGZPJMESA-N
XLogP3.51
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-1H-pyrimidine-2,4-dione
CID 70774580
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 51091748
(2-methoxyphenyl)-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78834014
[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178094996
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
(2-iodophenyl)-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 51929591
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46700033
methyl 4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]benzoate
CID 51318465
[2-(3-methoxyphenyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 42934876
furan-2-yl-[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 60716835
7-fluoro-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 70756728

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one (CID 94578408) is 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one is COc1cccc([C@@H]2CCCN2C(=O)c2cc3ccccc3c(=O)[nH]2)c1.
What is the InChIKey of 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is DJRDUCBMIAOGTH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-16-8-4-7-15(12-16)19-10-5-11-23(19)21(25)18-13-14-6-2-3-9-17(14)20(24)22-18/h2-4,6-9,12-13,19H,5,10-11H2,1H3,(H,22,24)/t19-/m0/s1.
What are the key properties of 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 348.40 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 94578408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).