1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

C24H22F3N3O3 — CID 87092831

IUPAC1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
SMILESCc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C24H22F3N3O3/c1-12-9-15-18(19(31)16(12)10-28)22(2,3)11-23(33,24(25,26)27)20(15)30-17-6-4-5-14-13(17)7-8-29-21(14)32/h4-9,20,30-31,33H,11H2,1-3H3,(H,29,32)
InChIKeyZJBOWZRERZHCEU-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.54
Rot. Bonds2

About 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile

1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (PubChem CID 87092831) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
PubChem CID87092831
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
SMILESCc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12
InChIInChI=1S/C24H22F3N3O3/c1-12-9-15-18(19(31)16(12)10-28)22(2,3)11-23(33,24(25,26)27)20(15)30-17-6-4-5-14-13(17)7-8-29-21(14)32/h4-9,20,30-31,33H,11H2,1-3H3,(H,29,32)
InChIKeyZJBOWZRERZHCEU-UHFFFAOYSA-N
XLogP4.54
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1,6-dihydroxy-3,8,8-trimethyl-5-[(2-methyl-1-oxophthalazin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile
CID 87498536
5-[[6-chloro-2-hydroxy-5-methoxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 66657326
5-[[2-hydroxy-6-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680349
5-[[2-hydroxy-7-methoxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68680726
5-[[6-fluoro-2,5-dihydroxy-4,7-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 68564533
(5S,6R,8R)-8-ethyl-1,6-dihydroxy-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-7,8-dihydro-5H-naphthalene-2-carbonitrile
CID 58973184
5-[[6-chloro-2,5-dihydroxy-4,4,7-trimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87092819
3-chloro-2-fluoro-5-[(5-hydroxynaphthalen-1-yl)amino]-8,8-dimethyl-6-(trifluoromethyl)-5,7-dihydronaphthalene-1,6-diol
CID 87093045
5-[[(1S,2R,4R)-7-chloro-4-ethyl-2-hydroxy-5,6-dimethyl-2-(trifluoromethyl)-3,4-dihydro-1H-naphthalen-1-yl]amino]-2H-isoquinolin-1-one
CID 71168578
5-[[7-chloro-6-fluoro-2,5-dihydroxy-4,4-dimethyl-2-(trifluoromethyl)-1,3-dihydronaphthalen-1-yl]amino]-1H-quinolin-2-one
CID 87093104
4,4-dimethyl-1-[(2-methylquinolin-5-yl)amino]-2-(trifluoromethyl)-1,3-dihydronaphthalene-2,7-diol
CID 68681232
4,4-dimethyl-1-(quinolin-5-ylamino)-2-(trifluoromethyl)-1,3-dihydronaphthalen-2-ol
CID 68680581

Frequently Asked Questions

What is the IUPAC name of 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile (CID 87092831) is 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is Cc1cc2c(c(O)c1C#N)C(C)(C)CC(O)(C(F)(F)F)C2Nc1cccc2c(=O)[nH]ccc12.
What is the InChIKey of 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
The InChIKey is ZJBOWZRERZHCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-12-9-15-18(19(31)16(12)10-28)22(2,3)11-23(33,24(25,26)27)20(15)30-17-6-4-5-14-13(17)7-8-29-21(14)32/h4-9,20,30-31,33H,11H2,1-3H3,(H,29,32).
What are the key properties of 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile?
1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile has a molecular weight of 457.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dihydroxy-3,8,8-trimethyl-5-[(1-oxo-2H-isoquinolin-5-yl)amino]-6-(trifluoromethyl)-5,7-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 87092831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).