1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one

C22H23Cl2F3N2O3 — CID 25159845

IUPAC1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESCCCc1cc(C(F)(F)F)cnc1CCCC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C22H23Cl2F3N2O3/c1-2-4-12-9-13(22(25,26)27)10-28-16(12)5-3-6-17(30)29-8-7-14-15(11-29)19(24)21(32)20(31)18(14)23/h9-10,31-32H,2-8,11H2,1H3
InChIKeyXXMKURLPIYILEY-UHFFFAOYSA-N
MW491.34 g/mol
LogP5.68
Rot. Bonds6

About 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one

1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one (PubChem CID 25159845) has the molecular formula C22H23Cl2F3N2O3 and a molecular weight of 491.34 g/mol. Its IUPAC name is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one.

Molecular Properties

Compound Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
PubChem CID25159845
Molecular FormulaC22H23Cl2F3N2O3
Molecular Weight491.34 g/mol
Exact Mass490.10
IUPAC Name1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one
SMILESCCCc1cc(C(F)(F)F)cnc1CCCC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C22H23Cl2F3N2O3/c1-2-4-12-9-13(22(25,26)27)10-28-16(12)5-3-6-17(30)29-8-7-14-15(11-29)19(24)21(32)20(31)18(14)23/h9-10,31-32H,2-8,11H2,1H3
InChIKeyXXMKURLPIYILEY-UHFFFAOYSA-N
XLogP5.68
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.34
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The IUPAC name of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one (CID 25159845) is 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one.
What is the SMILES notation for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The canonical SMILES for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one is CCCc1cc(C(F)(F)F)cnc1CCCC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
The InChIKey is XXMKURLPIYILEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O3/c1-2-4-12-9-13(22(25,26)27)10-28-16(12)5-3-6-17(30)29-8-7-14-15(11-29)19(24)21(32)20(31)18(14)23/h9-10,31-32H,2-8,11H2,1H3.
What are the key properties of 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one?
1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one has a molecular weight of 491.34 g/mol, XLogP of 5.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-[3-propyl-5-(trifluoromethyl)-2-pyridinyl]butan-1-one is sourced from PubChem (CID 25159845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).