5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile

C20H17N3O3 — CID 91529714

IUPAC5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile
SMILESCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c3cnccc23)c1O
InChIInChI=1S/C20H17N3O3/c1-19-6-7-20(2,26-19)16-15(19)17(24)23(18(16)25)14-4-3-11(9-21)13-10-22-8-5-12(13)14/h3-5,8,10,24-25H,6-7H2,1-2H3
InChIKeyAUFQBMUPZHWOEP-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.56
Rot. Bonds1

About 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile

5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile (PubChem CID 91529714) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile.

Molecular Properties

Compound Name5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile
PubChem CID91529714
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile
SMILESCC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c3cnccc23)c1O
InChIInChI=1S/C20H17N3O3/c1-19-6-7-20(2,26-19)16-15(19)17(24)23(18(16)25)14-4-3-11(9-21)13-10-22-8-5-12(13)14/h3-5,8,10,24-25H,6-7H2,1-2H3
InChIKeyAUFQBMUPZHWOEP-UHFFFAOYSA-N
XLogP3.56
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile?
The IUPAC name of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile (CID 91529714) is 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile.
What is the SMILES notation for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile?
The canonical SMILES for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile is CC12CCC(C)(O1)c1c2c(O)n(-c2ccc(C#N)c3cnccc23)c1O.
What is the InChIKey of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile?
The InChIKey is AUFQBMUPZHWOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-19-6-7-20(2,26-19)16-15(19)17(24)23(18(16)25)14-4-3-11(9-21)13-10-22-8-5-12(13)14/h3-5,8,10,24-25H,6-7H2,1-2H3.
What are the key properties of 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile?
5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.56, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dihydroxy-4,7-dimethyl-5,6-dihydro-4,7-epoxyisoindol-2-yl)isoquinoline-8-carbonitrile is sourced from PubChem (CID 91529714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).