6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one

C36H36ClFN6O4 — CID 160573321

IUPAC6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Cc2ccc3c(c2)CCC(=O)N3C)CC1
InChIInChI=1S/C36H36ClFN6O4/c1-41-29-11-9-22(19-23(29)10-12-33(41)46)20-32(45)35-26-5-3-7-30(42-16-13-24(48-2)14-17-42)25(26)15-18-43(35)36(47)28-21-44(40-39-28)31-8-4-6-27(37)34(31)38/h3-9,11,19,21,24,35H,10,12-18,20H2,1-2H3
InChIKeyRAUYKUPJUOAYDM-UHFFFAOYSA-N
MW671.17 g/mol
LogP5.14
Rot. Bonds7

About 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 160573321) has the molecular formula C36H36ClFN6O4 and a molecular weight of 671.17 g/mol. Its IUPAC name is 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID160573321
Molecular FormulaC36H36ClFN6O4
Molecular Weight671.17 g/mol
Exact Mass670.25
IUPAC Name6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCOC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Cc2ccc3c(c2)CCC(=O)N3C)CC1
InChIInChI=1S/C36H36ClFN6O4/c1-41-29-11-9-22(19-23(29)10-12-33(41)46)20-32(45)35-26-5-3-7-30(42-16-13-24(48-2)14-17-42)25(26)15-18-43(35)36(47)28-21-44(40-39-28)31-8-4-6-27(37)34(31)38/h3-9,11,19,21,24,35H,10,12-18,20H2,1-2H3
InChIKeyRAUYKUPJUOAYDM-UHFFFAOYSA-N
XLogP5.14
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.17
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 160573321) is 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one is COC1CCN(c2cccc3c2CCN(C(=O)c2cn(-c4cccc(Cl)c4F)nn2)C3C(=O)Cc2ccc3c(c2)CCC(=O)N3C)CC1.
What is the InChIKey of 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is RAUYKUPJUOAYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN6O4/c1-41-29-11-9-22(19-23(29)10-12-33(41)46)20-32(45)35-26-5-3-7-30(42-16-13-24(48-2)14-17-42)25(26)15-18-43(35)36(47)28-21-44(40-39-28)31-8-4-6-27(37)34(31)38/h3-9,11,19,21,24,35H,10,12-18,20H2,1-2H3.
What are the key properties of 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 671.17 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[1-(3-chloro-2-fluorophenyl)triazole-4-carbonyl]-5-(4-methoxypiperidin-1-yl)-3,4-dihydro-1H-isoquinolin-1-yl]-2-oxoethyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 160573321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).