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

C27H33Cl2N3O4 — CID 118580532

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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(C2COC2)CC1
InChIInChI=1S/C27H33Cl2N3O4/c1-15-10-16(2)30-26(33)21(15)12-32-9-6-19-22(28)11-20(24(29)23(19)27(32)34)25(35-3)17-4-7-31(8-5-17)18-13-36-14-18/h10-11,17-18,25H,4-9,12-14H2,1-3H3,(H,30,33)
InChIKeyLLFVIZDNXQHAMM-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.30
Rot. Bonds6

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 118580532) has the molecular formula C27H33Cl2N3O4 and a molecular weight of 534.48 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID118580532
Molecular FormulaC27H33Cl2N3O4
Molecular Weight534.48 g/mol
Exact Mass533.18
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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(C2COC2)CC1
InChIInChI=1S/C27H33Cl2N3O4/c1-15-10-16(2)30-26(33)21(15)12-32-9-6-19-22(28)11-20(24(29)23(19)27(32)34)25(35-3)17-4-7-31(8-5-17)18-13-36-14-18/h10-11,17-18,25H,4-9,12-14H2,1-3H3,(H,30,33)
InChIKeyLLFVIZDNXQHAMM-UHFFFAOYSA-N
XLogP4.30
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-4-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-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one (CID 118580532) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-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(C2COC2)CC1.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is LLFVIZDNXQHAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O4/c1-15-10-16(2)30-26(33)21(15)12-32-9-6-19-22(28)11-20(24(29)23(19)27(32)34)25(35-3)17-4-7-31(8-5-17)18-13-36-14-18/h10-11,17-18,25H,4-9,12-14H2,1-3H3,(H,30,33).
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-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-(oxetan-3-yl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 534.48 g/mol, XLogP of 4.30, 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-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[methoxy-[1-(oxetan-3-yl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 118580532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).