(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one

C31H41N3O4 — CID 177299619

IUPAC(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
SMILESCOC1CN(C2CCC([C@@]3(C)Cc4cc5c(c(C)c4O3)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CC5)CC2)C1
InChIInChI=1S/C31H41N3O4/c1-18-12-19(2)32-29(35)26(18)17-33-11-10-21-13-22-14-31(4,38-28(22)20(3)27(21)30(33)36)23-6-8-24(9-7-23)34-15-25(16-34)37-5/h12-13,23-25H,6-11,14-17H2,1-5H3,(H,32,35)/t23?,24?,31-/m1/s1
InChIKeyUEHFSVJTKDBOGM-HCAHACTDSA-N
MW519.69 g/mol
LogP4.08
Rot. Bonds5

About (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one

(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one (PubChem CID 177299619) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one.

Molecular Properties

Compound Name(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
PubChem CID177299619
Molecular FormulaC31H41N3O4
Molecular Weight519.69 g/mol
Exact Mass519.31
IUPAC Name(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one
SMILESCOC1CN(C2CCC([C@@]3(C)Cc4cc5c(c(C)c4O3)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CC5)CC2)C1
InChIInChI=1S/C31H41N3O4/c1-18-12-19(2)32-29(35)26(18)17-33-11-10-21-13-22-14-31(4,38-28(22)20(3)27(21)30(33)36)23-6-8-24(9-7-23)34-15-25(16-34)37-5/h12-13,23-25H,6-11,14-17H2,1-5H3,(H,32,35)/t23?,24?,31-/m1/s1
InChIKeyUEHFSVJTKDBOGM-HCAHACTDSA-N
XLogP4.08
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The IUPAC name of (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one (CID 177299619) is (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one.
What is the SMILES notation for (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The canonical SMILES for (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one is COC1CN(C2CCC([C@@]3(C)Cc4cc5c(c(C)c4O3)C(=O)N(Cc3c(C)cc(C)[nH]c3=O)CC5)CC2)C1.
What is the InChIKey of (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
The InChIKey is UEHFSVJTKDBOGM-HCAHACTDSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-18-12-19(2)32-29(35)26(18)17-33-11-10-21-13-22-14-31(4,38-28(22)20(3)27(21)30(33)36)23-6-8-24(9-7-23)34-15-25(16-34)37-5/h12-13,23-25H,6-11,14-17H2,1-5H3,(H,32,35)/t23?,24?,31-/m1/s1.
What are the key properties of (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one?
(2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one has a molecular weight of 519.69 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-methoxyazetidin-1-yl)cyclohexyl]-2,9-dimethyl-5,6-dihydro-3H-furo[3,2-g]isoquinolin-8-one is sourced from PubChem (CID 177299619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).