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

C26H31Cl2N3O4 — CID 118580509

IUPAC7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H31Cl2N3O4/c1-14-11-15(2)29-25(33)20(14)13-31-10-7-18-21(27)12-19(23(28)22(18)26(31)34)24(35-4)17-5-8-30(9-6-17)16(3)32/h11-12,17,24H,5-10,13H2,1-4H3,(H,29,33)
InChIKeyPCBQYEOJXRGLFI-UHFFFAOYSA-N
MW520.46 g/mol
LogP4.44
Rot. Bonds5

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

7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580509) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580509
Molecular FormulaC26H31Cl2N3O4
Molecular Weight520.46 g/mol
Exact Mass519.17
IUPAC Name7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCOC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(C)=O)CC1
InChIInChI=1S/C26H31Cl2N3O4/c1-14-11-15(2)29-25(33)20(14)13-31-10-7-18-21(27)12-19(23(28)22(18)26(31)34)24(35-4)17-5-8-30(9-6-17)16(3)32/h11-12,17,24H,5-10,13H2,1-4H3,(H,29,33)
InChIKeyPCBQYEOJXRGLFI-UHFFFAOYSA-N
XLogP4.44
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-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 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118580509) is 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is COC(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2)C1CCN(C(C)=O)CC1.
What is the InChIKey of 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is PCBQYEOJXRGLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c1-14-11-15(2)29-25(33)20(14)13-31-10-7-18-21(27)12-19(23(28)22(18)26(31)34)24(35-4)17-5-8-30(9-6-17)16(3)32/h11-12,17,24H,5-10,13H2,1-4H3,(H,29,33).
What are the key properties of 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 520.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-acetylpiperidin-4-yl)-methoxymethyl]-5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).