5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one

C22H24Cl2N2O5 — CID 122650704

IUPAC5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(CC3CO[C@H]3OC)c(Cl)c2C1=O
InChIInChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(20(27)25-11)9-26-5-4-14-16(23)8-12(19(24)18(14)21(26)28)7-13-10-31-22(13)30-3/h6,8,13,22H,4-5,7,9-10H2,1-3H3,(H,25,27)/t13?,22-/m1/s1
InChIKeyIEAOVVYSPPGHCS-VOVKCACBSA-N
MW467.35 g/mol
LogP3.36
Rot. Bonds6

About 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 122650704) has the molecular formula C22H24Cl2N2O5 and a molecular weight of 467.35 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID122650704
Molecular FormulaC22H24Cl2N2O5
Molecular Weight467.35 g/mol
Exact Mass466.11
IUPAC Name5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(CC3CO[C@H]3OC)c(Cl)c2C1=O
InChIInChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(20(27)25-11)9-26-5-4-14-16(23)8-12(19(24)18(14)21(26)28)7-13-10-31-22(13)30-3/h6,8,13,22H,4-5,7,9-10H2,1-3H3,(H,25,27)/t13?,22-/m1/s1
InChIKeyIEAOVVYSPPGHCS-VOVKCACBSA-N
XLogP3.36
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-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-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 122650704) is 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one is COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(CC3CO[C@H]3OC)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is IEAOVVYSPPGHCS-VOVKCACBSA-N. The full InChI is InChI=1S/C22H24Cl2N2O5/c1-11-6-17(29-2)15(20(27)25-11)9-26-5-4-14-16(23)8-12(19(24)18(14)21(26)28)7-13-10-31-22(13)30-3/h6,8,13,22H,4-5,7,9-10H2,1-3H3,(H,25,27)/t13?,22-/m1/s1.
What are the key properties of 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 467.35 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[(2R)-2-methoxyoxetan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 122650704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).