4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

C32H24F3N3O3S — CID 91052234

IUPAC4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCSc3ccnc4cc(C(F)(F)F)ccc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C32H24F3N3O3S/c1-30-11-12-31(41-30,13-15-42-25-10-14-37-23-16-19(32(33,34)35)7-8-22(23)25)27-26(30)28(39)38(29(27)40)24-9-6-18(17-36)20-4-2-3-5-21(20)24/h2-10,14,16,39-40H,11-13,15H2,1H3/t30-,31-/m0/s1
InChIKeyDAUCTJIYXZYTQZ-CONSDPRKSA-N
MW587.62 g/mol
LogP7.90
Rot. Bonds5

About 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile

4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (PubChem CID 91052234) has the molecular formula C32H24F3N3O3S and a molecular weight of 587.62 g/mol. Its IUPAC name is 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
PubChem CID91052234
Molecular FormulaC32H24F3N3O3S
Molecular Weight587.62 g/mol
Exact Mass587.15
IUPAC Name4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
SMILESC[C@@]12CC[C@@](CCSc3ccnc4cc(C(F)(F)F)ccc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O
InChIInChI=1S/C32H24F3N3O3S/c1-30-11-12-31(41-30,13-15-42-25-10-14-37-23-16-19(32(33,34)35)7-8-22(23)25)27-26(30)28(39)38(29(27)40)24-9-6-18(17-36)20-4-2-3-5-21(20)24/h2-10,14,16,39-40H,11-13,15H2,1H3/t30-,31-/m0/s1
InChIKeyDAUCTJIYXZYTQZ-CONSDPRKSA-N
XLogP7.90
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile (CID 91052234) is 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is C[C@@]12CC[C@@](CCSc3ccnc4cc(C(F)(F)F)ccc34)(O1)c1c2c(O)n(-c2ccc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
The InChIKey is DAUCTJIYXZYTQZ-CONSDPRKSA-N. The full InChI is InChI=1S/C32H24F3N3O3S/c1-30-11-12-31(41-30,13-15-42-25-10-14-37-23-16-19(32(33,34)35)7-8-22(23)25)27-26(30)28(39)38(29(27)40)24-9-6-18(17-36)20-4-2-3-5-21(20)24/h2-10,14,16,39-40H,11-13,15H2,1H3/t30-,31-/m0/s1.
What are the key properties of 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile?
4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile has a molecular weight of 587.62 g/mol, XLogP of 7.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[7-(trifluoromethyl)quinolin-4-yl]sulfanylethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 91052234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).