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

C21H19N3O5 — CID 90729573

IUPAC5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC12C[C@H](O)[C@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C21H19N3O5/c1-20-9-14(26)21(29-20,6-8-25)16-15(20)18(27)24(19(16)28)13-5-4-11(10-22)17-12(13)3-2-7-23-17/h2-5,7,14,25-28H,6,8-9H2,1H3/t14-,20?,21-/m0/s1
InChIKeyGDPBLMXFTZHOHM-YZIZEKMBSA-N
MW393.40 g/mol
LogP1.90
Rot. Bonds3

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

5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile (PubChem CID 90729573) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
PubChem CID90729573
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile
SMILESCC12C[C@H](O)[C@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O
InChIInChI=1S/C21H19N3O5/c1-20-9-14(26)21(29-20,6-8-25)16-15(20)18(27)24(19(16)28)13-5-4-11(10-22)17-12(13)3-2-7-23-17/h2-5,7,14,25-28H,6,8-9H2,1H3/t14-,20?,21-/m0/s1
InChIKeyGDPBLMXFTZHOHM-YZIZEKMBSA-N
XLogP1.90
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The IUPAC name of 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) is 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The canonical SMILES for 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is CC12C[C@H](O)[C@](CCO)(O1)c1c2c(O)n(-c2ccc(C#N)c3ncccc23)c1O.
What is the InChIKey of 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
The InChIKey is GDPBLMXFTZHOHM-YZIZEKMBSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-20-9-14(26)21(29-20,6-8-25)16-15(20)18(27)24(19(16)28)13-5-4-11(10-22)17-12(13)3-2-7-23-17/h2-5,7,14,25-28H,6,8-9H2,1H3/t14-,20?,21-/m0/s1.
What are the key properties of 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile?
5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile has a molecular weight of 393.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R,5S)-1,3,5-trihydroxy-4-(2-hydroxyethyl)-7-methyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 90729573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).