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

C26H31Cl2N3O5 — CID 118572016

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(=O)CO)CC1
InChIInChI=1S/C26H31Cl2N3O5/c1-14-10-15(2)29-25(34)19(14)12-31-9-6-17-20(27)11-18(23(28)22(17)26(31)35)24(36-3)16-4-7-30(8-5-16)21(33)13-32/h10-11,16,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
InChIKeyBAZSIHCUHJGWQQ-UHFFFAOYSA-N
MW536.46 g/mol
LogP3.42
Rot. Bonds6

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118572016) has the molecular formula C26H31Cl2N3O5 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118572016
Molecular FormulaC26H31Cl2N3O5
Molecular Weight536.46 g/mol
Exact Mass535.16
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(=O)CO)CC1
InChIInChI=1S/C26H31Cl2N3O5/c1-14-10-15(2)29-25(34)19(14)12-31-9-6-17-20(27)11-18(23(28)22(17)26(31)35)24(36-3)16-4-7-30(8-5-16)21(33)13-32/h10-11,16,24,32H,4-9,12-13H2,1-3H3,(H,29,34)
InChIKeyBAZSIHCUHJGWQQ-UHFFFAOYSA-N
XLogP3.42
TPSA102.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one (CID 118572016) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(=O)CO)CC1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BAZSIHCUHJGWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O5/c1-14-10-15(2)29-25(34)19(14)12-31-9-6-17-20(27)11-18(23(28)22(17)26(31)35)24(36-3)16-4-7-30(8-5-16)21(33)13-32/h10-11,16,24,32H,4-9,12-13H2,1-3H3,(H,29,34).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 536.46 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[[1-(2-hydroxyacetyl)piperidin-4-yl]-methoxymethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118572016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).