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

C26H28ClN7O4 — CID 90233918

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cn(Cc5nnc(C)o5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C26H28ClN7O4/c1-13(2)37-21-9-18(20-11-34(32-30-20)12-22-31-29-16(5)38-22)17-6-7-33(26(36)23(17)24(21)27)10-19-14(3)8-15(4)28-25(19)35/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,28,35)
InChIKeyNOXPVZOFVICOPL-UHFFFAOYSA-N
MW538.01 g/mol
LogP3.63
Rot. Bonds7

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233918) has the molecular formula C26H28ClN7O4 and a molecular weight of 538.01 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233918
Molecular FormulaC26H28ClN7O4
Molecular Weight538.01 g/mol
Exact Mass537.19
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cn(Cc5nnc(C)o5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C26H28ClN7O4/c1-13(2)37-21-9-18(20-11-34(32-30-20)12-22-31-29-16(5)38-22)17-6-7-33(26(36)23(17)24(21)27)10-19-14(3)8-15(4)28-25(19)35/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,28,35)
InChIKeyNOXPVZOFVICOPL-UHFFFAOYSA-N
XLogP3.63
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.01
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233918) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cn(Cc5nnc(C)o5)nn4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is NOXPVZOFVICOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN7O4/c1-13(2)37-21-9-18(20-11-34(32-30-20)12-22-31-29-16(5)38-22)17-6-7-33(26(36)23(17)24(21)27)10-19-14(3)8-15(4)28-25(19)35/h8-9,11,13H,6-7,10,12H2,1-5H3,(H,28,35).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 538.01 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]triazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).