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

C24H25Cl2N3O2 — CID 11525388

IUPAC3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)N(C)c1c(Nc2ccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C24H25Cl2N3O2/c1-13(2)29(4)22-21(23(30)24(22)31)27-16-7-5-14(6-8-16)18-11-28(3)12-19-17(18)9-15(25)10-20(19)26/h5-10,13,18,27H,11-12H2,1-4H3/t18-/m0/s1
InChIKeyDVDNKZHAUFWFCU-SFHVURJKSA-N
MW458.39 g/mol
LogP4.75
Rot. Bonds5

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

3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 11525388) has the molecular formula C24H25Cl2N3O2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
PubChem CID11525388
Molecular FormulaC24H25Cl2N3O2
Molecular Weight458.39 g/mol
Exact Mass457.13
IUPAC Name3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)N(C)c1c(Nc2ccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O
InChIInChI=1S/C24H25Cl2N3O2/c1-13(2)29(4)22-21(23(30)24(22)31)27-16-7-5-14(6-8-16)18-11-28(3)12-19-17(18)9-15(25)10-20(19)26/h5-10,13,18,27H,11-12H2,1-4H3/t18-/m0/s1
InChIKeyDVDNKZHAUFWFCU-SFHVURJKSA-N
XLogP4.75
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione (CID 11525388) is 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione is CC(C)N(C)c1c(Nc2ccc([C@@H]3CN(C)Cc4c(Cl)cc(Cl)cc43)cc2)c(=O)c1=O.
What is the InChIKey of 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is DVDNKZHAUFWFCU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2/c1-13(2)29(4)22-21(23(30)24(22)31)27-16-7-5-14(6-8-16)18-11-28(3)12-19-17(18)9-15(25)10-20(19)26/h5-10,13,18,27H,11-12H2,1-4H3/t18-/m0/s1.
What are the key properties of 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione?
3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 458.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11525388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).