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

C24H26Cl2N4O2 — CID 11691369

IUPAC3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCNc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C24H26Cl2N4O2/c1-29(2)9-8-27-21-22(24(32)23(21)31)28-16-6-4-14(5-7-16)18-12-30(3)13-19-17(18)10-15(25)11-20(19)26/h4-7,10-11,18,27-28H,8-9,12-13H2,1-3H3
InChIKeyDMQDTDVWAKBLOK-UHFFFAOYSA-N
MW473.40 g/mol
LogP3.88
Rot. Bonds7

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

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione (PubChem CID 11691369) has the molecular formula C24H26Cl2N4O2 and a molecular weight of 473.40 g/mol. Its IUPAC name is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
PubChem CID11691369
Molecular FormulaC24H26Cl2N4O2
Molecular Weight473.40 g/mol
Exact Mass472.14
IUPAC Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCNc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C24H26Cl2N4O2/c1-29(2)9-8-27-21-22(24(32)23(21)31)28-16-6-4-14(5-7-16)18-12-30(3)13-19-17(18)10-15(25)11-20(19)26/h4-7,10-11,18,27-28H,8-9,12-13H2,1-3H3
InChIKeyDMQDTDVWAKBLOK-UHFFFAOYSA-N
XLogP3.88
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione (CID 11691369) is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione is CN(C)CCNc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O.
What is the InChIKey of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is DMQDTDVWAKBLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O2/c1-29(2)9-8-27-21-22(24(32)23(21)31)28-16-6-4-14(5-7-16)18-12-30(3)13-19-17(18)10-15(25)11-20(19)26/h4-7,10-11,18,27-28H,8-9,12-13H2,1-3H3.
What are the key properties of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione?
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 473.40 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11691369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).