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

C17H17N3O4 — CID 90724990

IUPAC3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
SMILESCc1cc(-n2c(O)c3c(c2O)[C@]2(C)C[C@@H](O)[C@@]3(C)O2)cnc1C#N
InChIInChI=1S/C17H17N3O4/c1-8-4-9(7-19-10(8)6-18)20-14(22)12-13(15(20)23)17(3)11(21)5-16(12,2)24-17/h4,7,11,21-23H,5H2,1-3H3/t11-,16+,17-/m1/s1
InChIKeyFZWDDQYZWHSPRL-ZTFRIQLXSA-N
MW327.34 g/mol
LogP1.69
Rot. Bonds1

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

3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile (PubChem CID 90724990) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
PubChem CID90724990
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile
SMILESCc1cc(-n2c(O)c3c(c2O)[C@]2(C)C[C@@H](O)[C@@]3(C)O2)cnc1C#N
InChIInChI=1S/C17H17N3O4/c1-8-4-9(7-19-10(8)6-18)20-14(22)12-13(15(20)23)17(3)11(21)5-16(12,2)24-17/h4,7,11,21-23H,5H2,1-3H3/t11-,16+,17-/m1/s1
InChIKeyFZWDDQYZWHSPRL-ZTFRIQLXSA-N
XLogP1.69
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile (CID 90724990) is 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile is Cc1cc(-n2c(O)c3c(c2O)[C@]2(C)C[C@@H](O)[C@@]3(C)O2)cnc1C#N.
What is the InChIKey of 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
The InChIKey is FZWDDQYZWHSPRL-ZTFRIQLXSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-8-4-9(7-19-10(8)6-18)20-14(22)12-13(15(20)23)17(3)11(21)5-16(12,2)24-17/h4,7,11,21-23H,5H2,1-3H3/t11-,16+,17-/m1/s1.
What are the key properties of 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile?
3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 1.69, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(4S,5R,7S)-1,3,5-trihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 90724990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).