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

C22H21Cl2N3O2 — CID 11604385

IUPAC3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(Nc2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c(=O)c1=O
InChIInChI=1S/C22H21Cl2N3O2/c1-3-25-19-20(22(29)21(19)28)26-14-6-4-5-12(7-14)16-10-27(2)11-17-15(16)8-13(23)9-18(17)24/h4-9,16,25-26H,3,10-11H2,1-2H3
InChIKeyBOHQAWNQKDOHEY-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.34
Rot. Bonds5

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

3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11604385) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
PubChem CID11604385
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
SMILESCCNc1c(Nc2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c(=O)c1=O
InChIInChI=1S/C22H21Cl2N3O2/c1-3-25-19-20(22(29)21(19)28)26-14-6-4-5-12(7-14)16-10-27(2)11-17-15(16)8-13(23)9-18(17)24/h4-9,16,25-26H,3,10-11H2,1-2H3
InChIKeyBOHQAWNQKDOHEY-UHFFFAOYSA-N
XLogP4.34
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.34
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-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione (CID 11604385) is 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione is CCNc1c(Nc2cccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c(=O)c1=O.
What is the InChIKey of 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is BOHQAWNQKDOHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-3-25-19-20(22(29)21(19)28)26-14-6-4-5-12(7-14)16-10-27(2)11-17-15(16)8-13(23)9-18(17)24/h4-9,16,25-26H,3,10-11H2,1-2H3.
What are the key properties of 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione?
3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 430.34 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(ethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11604385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).