2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

C25H18Cl2N4O5 — CID 10279835

IUPAC2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C25H18Cl2N4O5/c26-19-9-16(31-25(35)29-22(33)12-28-31)10-20(27)23(19)36-17-5-6-21(32)18(11-17)24(34)30-8-7-14-3-1-2-4-15(14)13-30/h1-6,9-12,32H,7-8,13H2,(H,29,33,35)
InChIKeyVQOQTSKXKNWJJY-UHFFFAOYSA-N
MW525.35 g/mol
LogP3.92
Rot. Bonds4

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

2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 10279835) has the molecular formula C25H18Cl2N4O5 and a molecular weight of 525.35 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID10279835
Molecular FormulaC25H18Cl2N4O5
Molecular Weight525.35 g/mol
Exact Mass524.07
IUPAC Name2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESO=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1
InChIInChI=1S/C25H18Cl2N4O5/c26-19-9-16(31-25(35)29-22(33)12-28-31)10-20(27)23(19)36-17-5-6-21(32)18(11-17)24(34)30-8-7-14-3-1-2-4-15(14)13-30/h1-6,9-12,32H,7-8,13H2,(H,29,33,35)
InChIKeyVQOQTSKXKNWJJY-UHFFFAOYSA-N
XLogP3.92
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.35
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 10279835) is 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O)N1CCc2ccccc2C1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is VQOQTSKXKNWJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N4O5/c26-19-9-16(31-25(35)29-22(33)12-28-31)10-20(27)23(19)36-17-5-6-21(32)18(11-17)24(34)30-8-7-14-3-1-2-4-15(14)13-30/h1-6,9-12,32H,7-8,13H2,(H,29,33,35).
What are the key properties of 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 525.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 10279835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).