(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

C22H17N3O4 — CID 996050

IUPAC(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)cc1)[C@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15-16,26H,1-2H3/t15-,16+/m0/s1
InChIKeyHZPJFKRGKDZXAC-JKSUJKDBSA-N
MW387.40 g/mol
LogP1.87
Rot. Bonds1

About (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione

(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (PubChem CID 996050) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.

Molecular Properties

Compound Name(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
PubChem CID996050
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
SMILESCn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)cc1)[C@H]1C(=O)c3ccccc3C1=N2
InChIInChI=1S/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15-16,26H,1-2H3/t15-,16+/m0/s1
InChIKeyHZPJFKRGKDZXAC-JKSUJKDBSA-N
XLogP1.87
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione with MolForge

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Related Compounds

(1S,2R)-2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 996080
(1R,2R)-5,7-dimethyl-2-(4-phenylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 25373440
2-(4-iodophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 2856831
(1R,2S)-5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 124544022
(1S,2R)-2-(4-hydroxy-3,5-dimethylphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1098929
5,7-dimethyl-2-(4-phenoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 23797930
(1R,2R)-2-(3-chlorophenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 1101644
2-(furan-2-yl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 4169695
2-(3,4-dihydroxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577604
2-(4-ethoxyphenyl)-5,7-dimethyl-5,7-diaza-9-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione
CID 78577546
(5R,5aS)-5-[4-(dimethylamino)phenyl]-1,3-dimethyl-5a,7,8,9-tetrahydro-5H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 2055444
ethyl (4S,4aS)-2-methyl-4-(4-methylphenyl)-5-oxo-4,4a-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 1151217

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The IUPAC name of (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione (CID 996050) is (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione.
What is the SMILES notation for (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The canonical SMILES for (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1ccc(O)cc1)[C@H]1C(=O)c3ccccc3C1=N2.
What is the InChIKey of (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
The InChIKey is HZPJFKRGKDZXAC-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H17N3O4/c1-24-20-17(21(28)25(2)22(24)29)15(11-7-9-12(26)10-8-11)16-18(23-20)13-5-3-4-6-14(13)19(16)27/h3-10,15-16,26H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione?
(1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione has a molecular weight of 387.40 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(4-hydroxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3(8),9,11,13,15-pentaene-4,6,17-trione is sourced from PubChem (CID 996050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).