5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile

C19H20N4O4 — CID 54148452

IUPAC5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
SMILESN#Cn1c(O)c2c(c1O)CC(CC1CCc3c(c(O)n(C#N)c3O)C1)CC2
InChIInChI=1S/C19H20N4O4/c20-8-22-16(24)12-3-1-10(6-14(12)18(22)26)5-11-2-4-13-15(7-11)19(27)23(9-21)17(13)25/h10-11,24-27H,1-7H2
InChIKeyOGALSWVTCMOWRL-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.07
Rot. Bonds2

About 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile

5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile (PubChem CID 54148452) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile.

Molecular Properties

Compound Name5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
PubChem CID54148452
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
SMILESN#Cn1c(O)c2c(c1O)CC(CC1CCc3c(c(O)n(C#N)c3O)C1)CC2
InChIInChI=1S/C19H20N4O4/c20-8-22-16(24)12-3-1-10(6-14(12)18(22)26)5-11-2-4-13-15(7-11)19(27)23(9-21)17(13)25/h10-11,24-27H,1-7H2
InChIKeyOGALSWVTCMOWRL-UHFFFAOYSA-N
XLogP2.07
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[6-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)hexylamino]hexyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53634025
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
1,3-Dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 53836461
4,10-Bis(prop-2-enyl)-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 53933141
4,10-Diethyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53958613
3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile
CID 54072690
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11-tetraene-3,5,9,11-tetrol
CID 54393063
1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 54410659
2,6-Bis(hydroxymethyl)-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 54465879
2-[2-(Cyanomethyl)-1,3,5,7-tetrahydroxy-4,8-bis(hydroxymethylidene)pyrrolo[3,4-f]isoindol-6-yl]acetonitrile
CID 54489789
2-[12-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)dodecyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 57233560
2,6-Dimethyl-4,8-dihydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrol
CID 90769450

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
The IUPAC name of 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile (CID 54148452) is 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile.
What is the SMILES notation for 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
The canonical SMILES for 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile is N#Cn1c(O)c2c(c1O)CC(CC1CCc3c(c(O)n(C#N)c3O)C1)CC2.
What is the InChIKey of 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
The InChIKey is OGALSWVTCMOWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c20-8-22-16(24)12-3-1-10(6-14(12)18(22)26)5-11-2-4-13-15(7-11)19(27)23(9-21)17(13)25/h10-11,24-27H,1-7H2.
What are the key properties of 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile?
5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile has a molecular weight of 368.39 g/mol, XLogP of 2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyano-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-5-yl)methyl]-1,3-dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile is sourced from PubChem (CID 54148452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).