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

C20H17Cl2N3O2 — CID 11502247

IUPAC3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(Nc3c(N)c(=O)c3=O)cc2)C1
InChIInChI=1S/C20H17Cl2N3O2/c1-25-8-14(13-6-11(21)7-16(22)15(13)9-25)10-2-4-12(5-3-10)24-18-17(23)19(26)20(18)27/h2-7,14,24H,8-9,23H2,1H3
InChIKeyIRYCZMQILZYECO-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.49
Rot. Bonds3

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

3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione (PubChem CID 11502247) has the molecular formula C20H17Cl2N3O2 and a molecular weight of 402.28 g/mol. Its IUPAC name is 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
PubChem CID11502247
Molecular FormulaC20H17Cl2N3O2
Molecular Weight402.28 g/mol
Exact Mass401.07
IUPAC Name3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(Nc3c(N)c(=O)c3=O)cc2)C1
InChIInChI=1S/C20H17Cl2N3O2/c1-25-8-14(13-6-11(21)7-16(22)15(13)9-25)10-2-4-12(5-3-10)24-18-17(23)19(26)20(18)27/h2-7,14,24H,8-9,23H2,1H3
InChIKeyIRYCZMQILZYECO-UHFFFAOYSA-N
XLogP3.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.49
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-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione (CID 11502247) is 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione is CN1Cc2c(Cl)cc(Cl)cc2C(c2ccc(Nc3c(N)c(=O)c3=O)cc2)C1.
What is the InChIKey of 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
The InChIKey is IRYCZMQILZYECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O2/c1-25-8-14(13-6-11(21)7-16(22)15(13)9-25)10-2-4-12(5-3-10)24-18-17(23)19(26)20(18)27/h2-7,14,24H,8-9,23H2,1H3.
What are the key properties of 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione?
3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione has a molecular weight of 402.28 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11502247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).