4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile

C21H19N3O4 — CID 90917351

IUPAC4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile
SMILESCC12C[C@](C)(O)C(C)(O1)c1c2c(O)n(-c2cnc(C#N)c3ccccc23)c1O
InChIInChI=1S/C21H19N3O4/c1-19-10-20(2,27)21(3,28-19)16-15(19)17(25)24(18(16)26)14-9-23-13(8-22)11-6-4-5-7-12(11)14/h4-7,9,25-27H,10H2,1-3H3/t19?,20-,21?/m0/s1
InChIKeyXAMCSISLGVFYMK-KBWCOIMZSA-N
MW377.40 g/mol
LogP2.92
Rot. Bonds1

About 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile

4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile (PubChem CID 90917351) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile
PubChem CID90917351
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile
SMILESCC12C[C@](C)(O)C(C)(O1)c1c2c(O)n(-c2cnc(C#N)c3ccccc23)c1O
InChIInChI=1S/C21H19N3O4/c1-19-10-20(2,27)21(3,28-19)16-15(19)17(25)24(18(16)26)14-9-23-13(8-22)11-6-4-5-7-12(11)14/h4-7,9,25-27H,10H2,1-3H3/t19?,20-,21?/m0/s1
InChIKeyXAMCSISLGVFYMK-KBWCOIMZSA-N
XLogP2.92
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile?
The IUPAC name of 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile (CID 90917351) is 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile is CC12C[C@](C)(O)C(C)(O1)c1c2c(O)n(-c2cnc(C#N)c3ccccc23)c1O.
What is the InChIKey of 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile?
The InChIKey is XAMCSISLGVFYMK-KBWCOIMZSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-19-10-20(2,27)21(3,28-19)16-15(19)17(25)24(18(16)26)14-9-23-13(8-22)11-6-4-5-7-12(11)14/h4-7,9,25-27H,10H2,1-3H3/t19?,20-,21?/m0/s1.
What are the key properties of 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile?
4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile has a molecular weight of 377.40 g/mol, XLogP of 2.92, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6S)-1,3,6-trihydroxy-4,6,7-trimethyl-5H-4,7-epoxyisoindol-2-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 90917351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).