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

C24H25Cl2N3O2 — CID 11496272

IUPAC3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)cyclobut-3-ene-1,2-dione
SMILESCCN(CC)c1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C24H25Cl2N3O2/c1-4-29(5-2)22-21(23(30)24(22)31)27-16-8-6-14(7-9-16)18-12-28(3)13-19-17(18)10-15(25)11-20(19)26/h6-11,18,27H,4-5,12-13H2,1-3H3
InChIKeyPOKNEIGELPEXMN-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.76
Rot. Bonds6

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

3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11496272) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)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-(diethylamino)cyclobut-3-ene-1,2-dione
PubChem CID11496272
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)cyclobut-3-ene-1,2-dione
SMILESCCN(CC)c1c(Nc2ccc(C3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C24H25Cl2N3O2/c1-4-29(5-2)22-21(23(30)24(22)31)27-16-8-6-14(7-9-16)18-12-28(3)13-19-17(18)10-15(25)11-20(19)26/h6-11,18,27H,4-5,12-13H2,1-3H3
InChIKeyPOKNEIGELPEXMN-UHFFFAOYSA-N
XLogP4.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.76
H-Bond Donors ≤ 51
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)anilino]-4-(diethylamino)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-(diethylamino)cyclobut-3-ene-1,2-dione (CID 11496272) is 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)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-(diethylamino)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-(diethylamino)cyclobut-3-ene-1,2-dione is CCN(CC)c1c(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-(diethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is POKNEIGELPEXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-4-29(5-2)22-21(23(30)24(22)31)27-16-8-6-14(7-9-16)18-12-28(3)13-19-17(18)10-15(25)11-20(19)26/h6-11,18,27H,4-5,12-13H2,1-3H3.
What are the key properties of 3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-(diethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 458.39 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 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)anilino]-4-(diethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11496272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).