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

C22H21Cl2N3O2 — CID 11546458

IUPAC3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c(C)c2)c(=O)c1=O
InChIInChI=1S/C22H21Cl2N3O2/c1-11-6-13(26-20-19(25-2)21(28)22(20)29)4-5-14(11)16-9-27(3)10-17-15(16)7-12(23)8-18(17)24/h4-8,16,25-26H,9-10H2,1-3H3
InChIKeyVAZMOKBBOBMEHX-UHFFFAOYSA-N
MW430.34 g/mol
LogP4.26
Rot. Bonds4

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

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11546458) has the molecular formula C22H21Cl2N3O2 and a molecular weight of 430.34 g/mol. Its IUPAC name is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID11546458
Molecular FormulaC22H21Cl2N3O2
Molecular Weight430.34 g/mol
Exact Mass429.10
IUPAC Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c(C)c2)c(=O)c1=O
InChIInChI=1S/C22H21Cl2N3O2/c1-11-6-13(26-20-19(25-2)21(28)22(20)29)4-5-14(11)16-9-27(3)10-17-15(16)7-12(23)8-18(17)24/h4-8,16,25-26H,9-10H2,1-3H3
InChIKeyVAZMOKBBOBMEHX-UHFFFAOYSA-N
XLogP4.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.34
LogP ≤ 54.26
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-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 11546458) is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)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)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)c(C)c2)c(=O)c1=O.
What is the InChIKey of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is VAZMOKBBOBMEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O2/c1-11-6-13(26-20-19(25-2)21(28)22(20)29)4-5-14(11)16-9-27(3)10-17-15(16)7-12(23)8-18(17)24/h4-8,16,25-26H,9-10H2,1-3H3.
What are the key properties of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 430.34 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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)-3-methylanilino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11546458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).