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

C25H31Cl2N3O3 — CID 118580520

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-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)CC1
InChIInChI=1S/C25H31Cl2N3O3/c1-14-11-15(2)28-24(31)19(14)13-30-10-7-17-20(26)12-18(22(27)21(17)25(30)32)23(33-4)16-5-8-29(3)9-6-16/h11-12,16,23H,5-10,13H2,1-4H3,(H,28,31)
InChIKeyHBBYOXWWUDCWQZ-UHFFFAOYSA-N
MW492.45 g/mol
LogP4.53
Rot. Bonds5

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

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580520) has the molecular formula C25H31Cl2N3O3 and a molecular weight of 492.45 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580520
Molecular FormulaC25H31Cl2N3O3
Molecular Weight492.45 g/mol
Exact Mass491.17
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-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)CC1
InChIInChI=1S/C25H31Cl2N3O3/c1-14-11-15(2)28-24(31)19(14)13-30-10-7-17-20(26)12-18(22(27)21(17)25(30)32)23(33-4)16-5-8-29(3)9-6-16/h11-12,16,23H,5-10,13H2,1-4H3,(H,28,31)
InChIKeyHBBYOXWWUDCWQZ-UHFFFAOYSA-N
XLogP4.53
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

CID 118572065
CID 118572065
CID 118580509
CID 118580509
CID 118580510
CID 118580510
CID 118572016
CID 118572016
CID 118580471
CID 118580471
CID 118580478
CID 118580478
CID 118580512
CID 118580512
CID 118580515
CID 118580515
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-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 118580520) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-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-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-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)CC1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is HBBYOXWWUDCWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3/c1-14-11-15(2)28-24(31)19(14)13-30-10-7-17-20(26)12-18(22(27)21(17)25(30)32)23(33-4)16-5-8-29(3)9-6-16/h11-12,16,23H,5-10,13H2,1-4H3,(H,28,31).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 492.45 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-[methoxy-(1-methylpiperidin-4-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).