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

C26H31Cl2N3O6 — CID 118580510

IUPAC5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O
InChIInChI=1S/C26H31Cl2N3O6/c1-14-10-20(36-2)18(25(34)29-14)12-31-9-6-16-19(27)11-17(23(28)22(16)26(31)35)24(37-3)15-4-7-30(8-5-15)21(33)13-32/h10-11,15,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
InChIKeyAARGZKBSIZRPJQ-UHFFFAOYSA-N
MW552.46 g/mol
LogP3.12
Rot. Bonds7

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

5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580510) has the molecular formula C26H31Cl2N3O6 and a molecular weight of 552.46 g/mol. Its IUPAC name is 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580510
Molecular FormulaC26H31Cl2N3O6
Molecular Weight552.46 g/mol
Exact Mass551.16
IUPAC Name5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O
InChIInChI=1S/C26H31Cl2N3O6/c1-14-10-20(36-2)18(25(34)29-14)12-31-9-6-16-19(27)11-17(23(28)22(16)26(31)35)24(37-3)15-4-7-30(8-5-15)21(33)13-32/h10-11,15,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
InChIKeyAARGZKBSIZRPJQ-UHFFFAOYSA-N
XLogP3.12
TPSA112.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one with MolForge

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Related Compounds

CID 118572065
CID 118572065
CID 118580509
CID 118580509
CID 118572016
CID 118572016
CID 118580471
CID 118580471
CID 118580478
CID 118580478
CID 118580512
CID 118580512
CID 118580515
CID 118580515
CID 118580520
CID 118580520
CID 118580531
CID 118580531
CID 118580532
CID 118580532
CID 118580534
CID 118580534
CID 137652111
CID 137652111

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118580510) is 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is COc1cc(C)[nH]c(=O)c1CN1CCc2c(Cl)cc(C(OC)C3CCN(C(=O)CO)CC3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is AARGZKBSIZRPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O6/c1-14-10-20(36-2)18(25(34)29-14)12-31-9-6-16-19(27)11-17(23(28)22(16)26(31)35)24(37-3)15-4-7-30(8-5-15)21(33)13-32/h10-11,15,24,32H,4-9,12-13H2,1-3H3,(H,29,34).
What are the key properties of 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 552.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-2-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).