3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione

C20H16Cl2N2O3 — CID 11525790

IUPAC3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2Nc2c(O)c(=O)c2=O)C1
InChIInChI=1S/C20H16Cl2N2O3/c1-24-8-13(12-6-10(21)7-15(22)14(12)9-24)11-4-2-3-5-16(11)23-17-18(25)20(27)19(17)26/h2-7,13,23,25H,8-9H2,1H3
InChIKeyYTCSQTIRBXNTAM-UHFFFAOYSA-N
MW403.27 g/mol
LogP3.62
Rot. Bonds3

About 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione

3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione (PubChem CID 11525790) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
PubChem CID11525790
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2Nc2c(O)c(=O)c2=O)C1
InChIInChI=1S/C20H16Cl2N2O3/c1-24-8-13(12-6-10(21)7-15(22)14(12)9-24)11-4-2-3-5-16(11)23-17-18(25)20(27)19(17)26/h2-7,13,23,25H,8-9H2,1H3
InChIKeyYTCSQTIRBXNTAM-UHFFFAOYSA-N
XLogP3.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione (CID 11525790) is 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccccc2Nc2c(O)c(=O)c2=O)C1.
What is the InChIKey of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
The InChIKey is YTCSQTIRBXNTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c1-24-8-13(12-6-10(21)7-15(22)14(12)9-24)11-4-2-3-5-16(11)23-17-18(25)20(27)19(17)26/h2-7,13,23,25H,8-9H2,1H3.
What are the key properties of 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione?
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione has a molecular weight of 403.27 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11525790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).