5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile

C16H15N3O3 — CID 90719716

IUPAC5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)nc2)c1O
InChIInChI=1S/C16H15N3O3/c1-15-5-6-16(2,22-15)12-11(15)13(20)19(14(12)21)10-4-3-9(7-17)18-8-10/h3-4,8,20-21H,5-6H2,1-2H3/t15-,16+
InChIKeyOVBZXGPJKHRFKM-IYBDPMFKSA-N
MW297.31 g/mol
LogP2.41
Rot. Bonds1

About 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile

5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile (PubChem CID 90719716) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
PubChem CID90719716
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
SMILESC[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)nc2)c1O
InChIInChI=1S/C16H15N3O3/c1-15-5-6-16(2,22-15)12-11(15)13(20)19(14(12)21)10-4-3-9(7-17)18-8-10/h3-4,8,20-21H,5-6H2,1-2H3/t15-,16+
InChIKeyOVBZXGPJKHRFKM-IYBDPMFKSA-N
XLogP2.41
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile (CID 90719716) is 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile is C[C@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)nc2)c1O.
What is the InChIKey of 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The InChIKey is OVBZXGPJKHRFKM-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-15-5-6-16(2,22-15)12-11(15)13(20)19(14(12)21)10-4-3-9(7-17)18-8-10/h3-4,8,20-21H,5-6H2,1-2H3/t15-,16+.
What are the key properties of 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile has a molecular weight of 297.31 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,7R)-1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 90719716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).