(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

C25H21ClN2O2 — CID 46946792

IUPAC(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCCOc1ccc(C(=O)N2CCc3c(Cl)cccc3C2)cc1C#Cc1ccccn1
InChIInChI=1S/C25H21ClN2O2/c1-2-30-24-12-10-19(16-18(24)9-11-21-7-3-4-14-27-21)25(29)28-15-13-22-20(17-28)6-5-8-23(22)26/h3-8,10,12,14,16H,2,13,15,17H2,1H3
InChIKeyMGYNDPTYZBWGEU-UHFFFAOYSA-N
MW416.91 g/mol
LogP4.73
Rot. Bonds3

About (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (PubChem CID 46946792) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.

Molecular Properties

Compound Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
PubChem CID46946792
Molecular FormulaC25H21ClN2O2
Molecular Weight416.91 g/mol
Exact Mass416.13
IUPAC Name(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
SMILESCCOc1ccc(C(=O)N2CCc3c(Cl)cccc3C2)cc1C#Cc1ccccn1
InChIInChI=1S/C25H21ClN2O2/c1-2-30-24-12-10-19(16-18(24)9-11-21-7-3-4-14-27-21)25(29)28-15-13-22-20(17-28)6-5-8-23(22)26/h3-8,10,12,14,16H,2,13,15,17H2,1H3
InChIKeyMGYNDPTYZBWGEU-UHFFFAOYSA-N
XLogP4.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-fluoro-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46946591
(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945207
(4-fluoro-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945593
1-[(3-chlorophenyl)methyl]-4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]piperazin-2-one
CID 69001499
(5-bromo-1,3-dihydroisoindol-2-yl)-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 46945590
4-[4-methoxy-3-(2-pyridin-2-ylethynyl)benzoyl]-1-phenylpiperazin-2-one
CID 69001288
[4-(4-chlorophthalazin-1-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 87649884
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-(4-pyrimidin-4-ylpiperazin-1-yl)methanone
CID 53317269
[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 46946002
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69001308
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 69037363
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[4-methoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone
CID 44515711

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The IUPAC name of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone (CID 46946792) is (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone.
What is the SMILES notation for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The canonical SMILES for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is CCOc1ccc(C(=O)N2CCc3c(Cl)cccc3C2)cc1C#Cc1ccccn1.
What is the InChIKey of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
The InChIKey is MGYNDPTYZBWGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c1-2-30-24-12-10-19(16-18(24)9-11-21-7-3-4-14-27-21)25(29)28-15-13-22-20(17-28)6-5-8-23(22)26/h3-8,10,12,14,16H,2,13,15,17H2,1H3.
What are the key properties of (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone?
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone has a molecular weight of 416.91 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-ethoxy-3-(2-pyridin-2-ylethynyl)phenyl]methanone is sourced from PubChem (CID 46946792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).