6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

C35H31Cl2F3N4O4 — CID 159992513

IUPAC6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1)C(F)(F)F.O=C1c2ccc(Cl)cc2CCN1c1cncc(C(O)C2CC2)c1
InChIInChI=1S/C18H17ClN2O2.C17H14ClF3N2O2/c19-14-3-4-16-12(7-14)5-6-21(18(16)23)15-8-13(9-20-10-15)17(22)11-1-2-11;1-25-15(17(19,20)21)11-7-13(9-22-8-11)23-5-4-10-6-12(18)2-3-14(10)16(23)24/h3-4,7-11,17,22H,1-2,5-6H2;2-3,6-9,15H,4-5H2,1H3
InChIKeyOHCYVMMBYCGPKW-UHFFFAOYSA-N
MW699.56 g/mol
LogP7.57
Rot. Bonds6

About 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one

6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 159992513) has the molecular formula C35H31Cl2F3N4O4 and a molecular weight of 699.56 g/mol. Its IUPAC name is 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
PubChem CID159992513
Molecular FormulaC35H31Cl2F3N4O4
Molecular Weight699.56 g/mol
Exact Mass698.17
IUPAC Name6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1)C(F)(F)F.O=C1c2ccc(Cl)cc2CCN1c1cncc(C(O)C2CC2)c1
InChIInChI=1S/C18H17ClN2O2.C17H14ClF3N2O2/c19-14-3-4-16-12(7-14)5-6-21(18(16)23)15-8-13(9-20-10-15)17(22)11-1-2-11;1-25-15(17(19,20)21)11-7-13(9-22-8-11)23-5-4-10-6-12(18)2-3-14(10)16(23)24/h3-4,7-11,17,22H,1-2,5-6H2;2-3,6-9,15H,4-5H2,1H3
InChIKeyOHCYVMMBYCGPKW-UHFFFAOYSA-N
XLogP7.57
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.56
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685963
6-chloro-2-(5-methylsulfinyl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
CID 86685996
2-[5-[(1-acetylazetidin-3-yl)methyl]-3-pyridinyl]-6-chloro-3,4-dihydroisoquinolin-1-one
CID 159556291
6-chloro-2-[5-(imidazol-1-ylmethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86685970
6-chloro-2-[5-[(1-cyclopropylsulfonylazetidin-3-yl)amino]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one
CID 86294701
5-chloro-2-[5-[(1-propanoylazetidin-3-yl)amino]-3-pyridinyl]-3H-isoindol-1-one
CID 86343093
2-(5-pyridin-2-yl-3-pyridinyl)-3,4-dihydroisoquinolin-1-one
CID 175798971
2-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 10869393
6-methoxy-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 11043266
2-(4-tert-butylphenyl)-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 118184867
(5-bromo-3-pyridinyl)-cyclopropylmethanol;3,5-dibromopyridine
CID 160748574
6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 67468989

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one (CID 159992513) is 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is COC(c1cncc(N2CCc3cc(Cl)ccc3C2=O)c1)C(F)(F)F.O=C1c2ccc(Cl)cc2CCN1c1cncc(C(O)C2CC2)c1.
What is the InChIKey of 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is OHCYVMMBYCGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2.C17H14ClF3N2O2/c19-14-3-4-16-12(7-14)5-6-21(18(16)23)15-8-13(9-20-10-15)17(22)11-1-2-11;1-25-15(17(19,20)21)11-7-13(9-22-8-11)23-5-4-10-6-12(18)2-3-14(10)16(23)24/h3-4,7-11,17,22H,1-2,5-6H2;2-3,6-9,15H,4-5H2,1H3.
What are the key properties of 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one?
6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 699.56 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[5-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]-3,4-dihydroisoquinolin-1-one;6-chloro-2-[5-(2,2,2-trifluoro-1-methoxyethyl)-3-pyridinyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 159992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).