5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one

C22H26Cl2N2O4 — CID 90233834

IUPAC5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(O[C@@H](C)CCO)c(Cl)c2C1=O
InChIInChI=1S/C22H26Cl2N2O4/c1-4-14-9-12(2)25-21(28)16(14)11-26-7-5-15-17(23)10-18(30-13(3)6-8-27)20(24)19(15)22(26)29/h9-10,13,27H,4-8,11H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKeyMYEYWWQERPQGGX-ZDUSSCGKSA-N
MW453.37 g/mol
LogP3.90
Rot. Bonds7

About 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233834) has the molecular formula C22H26Cl2N2O4 and a molecular weight of 453.37 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233834
Molecular FormulaC22H26Cl2N2O4
Molecular Weight453.37 g/mol
Exact Mass452.13
IUPAC Name5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCCc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(O[C@@H](C)CCO)c(Cl)c2C1=O
InChIInChI=1S/C22H26Cl2N2O4/c1-4-14-9-12(2)25-21(28)16(14)11-26-7-5-15-17(23)10-18(30-13(3)6-8-27)20(24)19(15)22(26)29/h9-10,13,27H,4-8,11H2,1-3H3,(H,25,28)/t13-/m0/s1
InChIKeyMYEYWWQERPQGGX-ZDUSSCGKSA-N
XLogP3.90
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233834) is 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one is CCc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(O[C@@H](C)CCO)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is MYEYWWQERPQGGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26Cl2N2O4/c1-4-14-9-12(2)25-21(28)16(14)11-26-7-5-15-17(23)10-18(30-13(3)6-8-27)20(24)19(15)22(26)29/h9-10,13,27H,4-8,11H2,1-3H3,(H,25,28)/t13-/m0/s1.
What are the key properties of 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 453.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(2S)-4-hydroxybutan-2-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).