3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one

C22H23Cl2N3O2 — CID 163658602

IUPAC3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC2=C(N(C)C)C(=O)C2O)C1
InChIInChI=1S/C22H23Cl2N3O2/c1-26(2)20-19(21(28)22(20)29)25-18-7-5-4-6-13(18)15-10-27(3)11-16-14(15)8-12(23)9-17(16)24/h4-9,15,21,25,28H,10-11H2,1-3H3/t15-,21?/m0/s1
InChIKeyISKCZBXFKZNUKM-ZDGMYTEDSA-N
MW432.35 g/mol
LogP3.70
Rot. Bonds4

About 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one

3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one (PubChem CID 163658602) has the molecular formula C22H23Cl2N3O2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one
PubChem CID163658602
Molecular FormulaC22H23Cl2N3O2
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one
SMILESCN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC2=C(N(C)C)C(=O)C2O)C1
InChIInChI=1S/C22H23Cl2N3O2/c1-26(2)20-19(21(28)22(20)29)25-18-7-5-4-6-13(18)15-10-27(3)11-16-14(15)8-12(23)9-17(16)24/h4-9,15,21,25,28H,10-11H2,1-3H3/t15-,21?/m0/s1
InChIKeyISKCZBXFKZNUKM-ZDGMYTEDSA-N
XLogP3.70
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one with MolForge

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Related Compounds

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
3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-4-[methyl(propyl)amino]cyclobut-3-ene-1,2-dione
CID 11496273
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
3-[3-[(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 11510868
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
3-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-[2-methoxyethyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 11525746
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-hydroxycyclobut-3-ene-1,2-dione
CID 11525790
3-[2-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 11532081
3-[cyclohexyl(methyl)amino]-4-[4-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]cyclobut-3-ene-1,2-dione
CID 11533367
3-[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)anilino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 11539252
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one (CID 163658602) is 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2ccccc2NC2=C(N(C)C)C(=O)C2O)C1.
What is the InChIKey of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one?
The InChIKey is ISKCZBXFKZNUKM-ZDGMYTEDSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2/c1-26(2)20-19(21(28)22(20)29)25-18-7-5-4-6-13(18)15-10-27(3)11-16-14(15)8-12(23)9-17(16)24/h4-9,15,21,25,28H,10-11H2,1-3H3/t15-,21?/m0/s1.
What are the key properties of 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one?
3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one has a molecular weight of 432.35 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]anilino]-2-(dimethylamino)-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 163658602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).