2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione

C26H20Cl2N4O6 — CID 22339402

IUPAC2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCOc1cccc2c1CN(C(=O)c1cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc1O)CC2
InChIInChI=1S/C26H20Cl2N4O6/c1-37-22-4-2-3-14-7-8-31(13-18(14)22)25(35)17-11-16(5-6-21(17)33)38-24-19(27)9-15(10-20(24)28)32-26(36)30-23(34)12-29-32/h2-6,9-12,33H,7-8,13H2,1H3,(H,30,34,36)
InChIKeyKKCWOELFFQLIRJ-UHFFFAOYSA-N
MW555.37 g/mol
LogP3.93
Rot. Bonds5

About 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339402) has the molecular formula C26H20Cl2N4O6 and a molecular weight of 555.37 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339402
Molecular FormulaC26H20Cl2N4O6
Molecular Weight555.37 g/mol
Exact Mass554.08
IUPAC Name2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCOc1cccc2c1CN(C(=O)c1cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc1O)CC2
InChIInChI=1S/C26H20Cl2N4O6/c1-37-22-4-2-3-14-7-8-31(13-18(14)22)25(35)17-11-16(5-6-21(17)33)38-24-19(27)9-15(10-20(24)28)32-26(36)30-23(34)12-29-32/h2-6,9-12,33H,7-8,13H2,1H3,(H,30,34,36)
InChIKeyKKCWOELFFQLIRJ-UHFFFAOYSA-N
XLogP3.93
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.37
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339402) is 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione is COc1cccc2c1CN(C(=O)c1cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc1O)CC2.
What is the InChIKey of 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is KKCWOELFFQLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N4O6/c1-37-22-4-2-3-14-7-8-31(13-18(14)22)25(35)17-11-16(5-6-21(17)33)38-24-19(27)9-15(10-20(24)28)32-26(36)30-23(34)12-29-32/h2-6,9-12,33H,7-8,13H2,1H3,(H,30,34,36).
What are the key properties of 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 555.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[4-hydroxy-3-(8-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).