5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one

C26H27Cl2N3O3 — CID 138563678

IUPAC5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(N4CC5(CCOCC5)C4)c(Cl)c3C2=O)c2c1CC=C2
InChIInChI=1S/C26H27Cl2N3O3/c1-15-16-3-2-4-17(16)19(24(32)29-15)12-30-8-5-18-20(27)11-21(23(28)22(18)25(30)33)31-13-26(14-31)6-9-34-10-7-26/h2,4,11H,3,5-10,12-14H2,1H3,(H,29,32)
InChIKeyZXFRNLBYRXCIPF-UHFFFAOYSA-N
MW500.43 g/mol
LogP4.37
Rot. Bonds3

About 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one (PubChem CID 138563678) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one
PubChem CID138563678
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one
SMILESCc1[nH]c(=O)c(CN2CCc3c(Cl)cc(N4CC5(CCOCC5)C4)c(Cl)c3C2=O)c2c1CC=C2
InChIInChI=1S/C26H27Cl2N3O3/c1-15-16-3-2-4-17(16)19(24(32)29-15)12-30-8-5-18-20(27)11-21(23(28)22(18)25(30)33)31-13-26(14-31)6-9-34-10-7-26/h2,4,11H,3,5-10,12-14H2,1H3,(H,29,32)
InChIKeyZXFRNLBYRXCIPF-UHFFFAOYSA-N
XLogP4.37
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one (CID 138563678) is 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one is Cc1[nH]c(=O)c(CN2CCc3c(Cl)cc(N4CC5(CCOCC5)C4)c(Cl)c3C2=O)c2c1CC=C2.
What is the InChIKey of 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is ZXFRNLBYRXCIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-15-16-3-2-4-17(16)19(24(32)29-15)12-30-8-5-18-20(27)11-21(23(28)22(18)25(30)33)31-13-26(14-31)6-9-34-10-7-26/h2,4,11H,3,5-10,12-14H2,1H3,(H,29,32).
What are the key properties of 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 500.43 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(1-methyl-3-oxo-2,7-dihydrocyclopenta[c]pyridin-4-yl)methyl]-7-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 138563678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).