[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone

C24H24N2OS — CID 91814665

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
SMILESO=C(c1ccc(-c2ccsc2)cc1)N1CCC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C24H24N2OS/c27-24(20-7-5-19(6-8-20)22-11-14-28-17-22)26-13-10-23(16-26)25-12-9-18-3-1-2-4-21(18)15-25/h1-8,11,14,17,23H,9-10,12-13,15-16H2
InChIKeyXETWOSKRFAVNSL-UHFFFAOYSA-N
MW388.54 g/mol
LogP4.69
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone (PubChem CID 91814665) has the molecular formula C24H24N2OS and a molecular weight of 388.54 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
PubChem CID91814665
Molecular FormulaC24H24N2OS
Molecular Weight388.54 g/mol
Exact Mass388.16
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
SMILESO=C(c1ccc(-c2ccsc2)cc1)N1CCC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C24H24N2OS/c27-24(20-7-5-19(6-8-20)22-11-14-28-17-22)26-13-10-23(16-26)25-12-9-18-3-1-2-4-21(18)15-25/h1-8,11,14,17,23H,9-10,12-13,15-16H2
InChIKeyXETWOSKRFAVNSL-UHFFFAOYSA-N
XLogP4.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone with MolForge

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Related Compounds

(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[4-(4-hydroxyphenyl)phenyl]methanone
CID 176799603
[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401
(4-thiophen-3-ylphenyl)-[(3S)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 99877323
[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 100722964
[(3R,4R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 110108615
[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(furan-2-yl)methanone
CID 124711878
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
3-[1-(4-thiophen-3-ylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 121160270
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
[4-(benzenesulfonyl)piperidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 71808743

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone (CID 91814665) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone is O=C(c1ccc(-c2ccsc2)cc1)N1CCC(N2CCc3ccccc3C2)C1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone?
The InChIKey is XETWOSKRFAVNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2OS/c27-24(20-7-5-19(6-8-20)22-11-14-28-17-22)26-13-10-23(16-26)25-12-9-18-3-1-2-4-21(18)15-25/h1-8,11,14,17,23H,9-10,12-13,15-16H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone has a molecular weight of 388.54 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone is sourced from PubChem (CID 91814665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).