(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione

C16H17N3O3 — CID 16705640

IUPAC(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC=C1CCC[C@@H](O)[C@@H]12
InChIInChI=1S/C16H17N3O3/c20-13-8-4-5-11-9-10-17-15(21)18(12-6-2-1-3-7-12)16(22)19(17)14(11)13/h1-3,6-7,9,13-14,20H,4-5,8,10H2/t13-,14-/m1/s1
InChIKeyWAEACCMTOSVQDO-ZIAGYGMSSA-N
MW299.33 g/mol
LogP0.83
Rot. Bonds1

About (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione

(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione (PubChem CID 16705640) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione.

Molecular Properties

Compound Name(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
PubChem CID16705640
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione
SMILESO=c1n(-c2ccccc2)c(=O)n2n1CC=C1CCC[C@@H](O)[C@@H]12
InChIInChI=1S/C16H17N3O3/c20-13-8-4-5-11-9-10-17-15(21)18(12-6-2-1-3-7-12)16(22)19(17)14(11)13/h1-3,6-7,9,13-14,20H,4-5,8,10H2/t13-,14-/m1/s1
InChIKeyWAEACCMTOSVQDO-ZIAGYGMSSA-N
XLogP0.83
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(1S,7S)-9-hydroxy-4-phenyl-2,4,6-triazatricyclo[5.3.2.02,6]dodec-11-ene-3,5-dione
CID 98163811
(1S,10S)-10-(4-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639318
(5R,6S,7R)-6,7-dihydroxy-6-(hydroxymethyl)-5-methyl-2-phenyl-7,8-dihydro-5H-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 139191961
(4S,8R,9E,13R)-10-methyl-5-methylidene-16-phenyl-7-oxa-14,16,18-triazatetracyclo[11.7.0.04,8.014,18]icosa-1(20),9-diene-6,15,17-trione;propane;hydrate
CID 169192173
(12Z,14Z)-4-phenyl-2,4,6-triazatetracyclo[5.4.4.02,6.08,11]pentadeca-12,14-diene-3,5-dione
CID 5383412
10-(2-hydroxynaphthalen-1-yl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3457931
10-(5-chloro-2-hydroxyphenyl)-4,13-diphenyl-2,4,6,11,13,15-hexazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4547994
(1R,2R,10R,11R)-6-phenyl-4,6,8-triazahexacyclo[7.4.0.02,13.03,11.04,8.010,12]tridecane-5,7-dione
CID 100895798
4-(3-methylphenyl)-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100943490
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethylphenyl)-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640656
(1R,10S,11S,15R)-10-[4-(2-hydroxyethoxy)phenyl]-11-methyl-4,13-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640782

Frequently Asked Questions

What is the IUPAC name of (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
The IUPAC name of (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione (CID 16705640) is (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione.
What is the SMILES notation for (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
The canonical SMILES for (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione is O=c1n(-c2ccccc2)c(=O)n2n1CC=C1CCC[C@@H](O)[C@@H]12.
What is the InChIKey of (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
The InChIKey is WAEACCMTOSVQDO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-13-8-4-5-11-9-10-17-15(21)18(12-6-2-1-3-7-12)16(22)19(17)14(11)13/h1-3,6-7,9,13-14,20H,4-5,8,10H2/t13-,14-/m1/s1.
What are the key properties of (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione?
(10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione has a molecular weight of 299.33 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,10aR)-10-hydroxy-2-phenyl-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnoline-1,3-dione is sourced from PubChem (CID 16705640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).