7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one

C22H22Cl2N2O4 — CID 135328647

IUPAC7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one
SMILESCc1cc2c(C)[nH]c(=O)c(CN3CCc4c(Cl)cc(OC(C)C)c(Cl)c4C3=O)c2o1
InChIInChI=1S/C22H22Cl2N2O4/c1-10(2)29-17-8-16(23)13-5-6-26(22(28)18(13)19(17)24)9-15-20-14(7-11(3)30-20)12(4)25-21(15)27/h7-8,10H,5-6,9H2,1-4H3,(H,25,27)
InChIKeyDRAGISWWEPSDDD-UHFFFAOYSA-N
MW449.33 g/mol
LogP5.03
Rot. Bonds4

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

7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one (PubChem CID 135328647) has the molecular formula C22H22Cl2N2O4 and a molecular weight of 449.33 g/mol. Its IUPAC name is 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one.

Molecular Properties

Compound Name7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one
PubChem CID135328647
Molecular FormulaC22H22Cl2N2O4
Molecular Weight449.33 g/mol
Exact Mass448.10
IUPAC Name7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one
SMILESCc1cc2c(C)[nH]c(=O)c(CN3CCc4c(Cl)cc(OC(C)C)c(Cl)c4C3=O)c2o1
InChIInChI=1S/C22H22Cl2N2O4/c1-10(2)29-17-8-16(23)13-5-6-26(22(28)18(13)19(17)24)9-15-20-14(7-11(3)30-20)12(4)25-21(15)27/h7-8,10H,5-6,9H2,1-4H3,(H,25,27)
InChIKeyDRAGISWWEPSDDD-UHFFFAOYSA-N
XLogP5.03
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.33
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one?
The IUPAC name of 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one (CID 135328647) is 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one.
What is the SMILES notation for 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one?
The canonical SMILES for 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one is Cc1cc2c(C)[nH]c(=O)c(CN3CCc4c(Cl)cc(OC(C)C)c(Cl)c4C3=O)c2o1.
What is the InChIKey of 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one?
The InChIKey is DRAGISWWEPSDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O4/c1-10(2)29-17-8-16(23)13-5-6-26(22(28)18(13)19(17)24)9-15-20-14(7-11(3)30-20)12(4)25-21(15)27/h7-8,10H,5-6,9H2,1-4H3,(H,25,27).
What are the key properties of 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one?
7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one has a molecular weight of 449.33 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5,8-dichloro-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-2-yl)methyl]-2,4-dimethyl-5H-furo[3,2-c]pyridin-6-one is sourced from PubChem (CID 135328647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).