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

C25H27Cl2N3O4 — CID 135328888

IUPAC7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
SMILESCCN(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3ccoc13)CC2)C1CCOCC1
InChIInChI=1S/C25H27Cl2N3O4/c1-3-30(15-5-9-33-10-6-15)20-12-19(26)17-4-8-29(25(32)21(17)22(20)27)13-18-23-16(7-11-34-23)14(2)28-24(18)31/h7,11-12,15H,3-6,8-10,13H2,1-2H3,(H,28,31)
InChIKeyJEIUESWIPKLZLS-UHFFFAOYSA-N
MW504.41 g/mol
LogP4.94
Rot. Bonds5

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

7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one (PubChem CID 135328888) has the molecular formula C25H27Cl2N3O4 and a molecular weight of 504.41 g/mol. Its IUPAC name is 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one.

Molecular Properties

Compound Name7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
PubChem CID135328888
Molecular FormulaC25H27Cl2N3O4
Molecular Weight504.41 g/mol
Exact Mass503.14
IUPAC Name7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one
SMILESCCN(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3ccoc13)CC2)C1CCOCC1
InChIInChI=1S/C25H27Cl2N3O4/c1-3-30(15-5-9-33-10-6-15)20-12-19(26)17-4-8-29(25(32)21(17)22(20)27)13-18-23-16(7-11-34-23)14(2)28-24(18)31/h7,11-12,15H,3-6,8-10,13H2,1-2H3,(H,28,31)
InChIKeyJEIUESWIPKLZLS-UHFFFAOYSA-N
XLogP4.94
TPSA78.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-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-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?
The IUPAC name of 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one (CID 135328888) is 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one.
What is the SMILES notation for 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?
The canonical SMILES for 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one is CCN(c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(=O)[nH]c(C)c3ccoc13)CC2)C1CCOCC1.
What is the InChIKey of 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?
The InChIKey is JEIUESWIPKLZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3O4/c1-3-30(15-5-9-33-10-6-15)20-12-19(26)17-4-8-29(25(32)21(17)22(20)27)13-18-23-16(7-11-34-23)14(2)28-24(18)31/h7,11-12,15H,3-6,8-10,13H2,1-2H3,(H,28,31).
What are the key properties of 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one?
7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one has a molecular weight of 504.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5,8-dichloro-7-[ethyl(oxan-4-yl)amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]-4-methyl-5H-furo[3,2-c]pyridin-6-one is sourced from PubChem (CID 135328888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).