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

C21H19Cl2N3O2 — CID 11546159

IUPAC3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c(=O)c1=O
InChIInChI=1S/C21H19Cl2N3O2/c1-24-18-19(21(28)20(18)27)25-13-5-3-4-11(6-13)15-9-26(2)10-16-14(15)7-12(22)8-17(16)23/h3-8,15,24-25H,9-10H2,1-2H3/t15-/m0/s1
InChIKeyNUBFRSYXVIZHSF-HNNXBMFYSA-N
MW416.31 g/mol
LogP3.95
Rot. Bonds4

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

3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11546159) has the molecular formula C21H19Cl2N3O2 and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione
PubChem CID11546159
Molecular FormulaC21H19Cl2N3O2
Molecular Weight416.31 g/mol
Exact Mass415.09
IUPAC Name3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione
SMILESCNc1c(Nc2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c(=O)c1=O
InChIInChI=1S/C21H19Cl2N3O2/c1-24-18-19(21(28)20(18)27)25-13-5-3-4-11(6-13)15-9-26(2)10-16-14(15)7-12(22)8-17(16)23/h3-8,15,24-25H,9-10H2,1-2H3/t15-/m0/s1
InChIKeyNUBFRSYXVIZHSF-HNNXBMFYSA-N
XLogP3.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.95
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-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione (CID 11546159) is 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione is CNc1c(Nc2cccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)c2)c(=O)c1=O.
What is the InChIKey of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is NUBFRSYXVIZHSF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O2/c1-24-18-19(21(28)20(18)27)25-13-5-3-4-11(6-13)15-9-26(2)10-16-14(15)7-12(22)8-17(16)23/h3-8,15,24-25H,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione?
3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 416.31 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-(methylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11546159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).