5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

C21H19N3O4 — CID 90819471

IUPAC5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@]12CC[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C21H19N3O4/c1-20-6-7-21(28-20,8-10-25)16-15(20)18(26)24(19(16)27)14-5-4-12(11-22)17-13(14)3-2-9-23-17/h2-5,9,25-27H,6-8,10H2,1H3/t20-,21-/m0/s1
InChIKeyJNGDYKGQGRHPSF-SFTDATJTSA-N
MW377.40 g/mol
LogP2.93
Rot. Bonds3

About 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile

5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 90819471) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID90819471
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESC[C@@]12CC[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C21H19N3O4/c1-20-6-7-21(28-20,8-10-25)16-15(20)18(26)24(19(16)27)14-5-4-12(11-22)17-13(14)3-2-9-23-17/h2-5,9,25-27H,6-8,10H2,1H3/t20-,21-/m0/s1
InChIKeyJNGDYKGQGRHPSF-SFTDATJTSA-N
XLogP2.93
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(4S,5R,7S)-7-[2-(3-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90715538
5-[(4S,7S)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90736061
(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90766987
5-[(4R,7R)-1,3-dihydroxy-4-methyl-7-[2-[6-(trifluoromethyl)pyrimidin-4-yl]oxyethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91041059
5-[(4S,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91168132
5-[(4S,5S,7R)-5-fluoro-1,3,6,6-tetrahydroxy-4,7-dimethyl-5H-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91285169
5-[(4S,5R,7S)-7-[2-(4-fluorophenoxy)ethyl]-1,3,5-trihydroxy-4-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91424873
5-[(4R,5S,7R)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91501961
5-[(4S,5R,7S)-1,3,5-trihydroxy-4-methyl-7-[2-[6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]ethyl]-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 91575810
4-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-propyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 90702138
5-[(4R,7R)-4-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-1,3-dihydroxy-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90727561
5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
CID 90729573

Frequently Asked Questions

What is the IUPAC name of 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (CID 90819471) is 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is C[C@@]12CC[C@@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is JNGDYKGQGRHPSF-SFTDATJTSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-20-6-7-21(28-20,8-10-25)16-15(20)18(26)24(19(16)27)14-5-4-12(11-22)17-13(14)3-2-9-23-17/h2-5,9,25-27H,6-8,10H2,1H3/t20-,21-/m0/s1.
What are the key properties of 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,7S)-1,3-dihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 90819471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).