(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C22H19N3O5 — CID 6641906

IUPAC(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1ccccc1O)C1=CCn3c(=O)n(C)c(=O)n3[C@@H]1C2
InChIInChI=1S/C22H19N3O5/c1-11-9-17(27)14-10-15-12(7-8-24-21(29)23(2)22(30)25(15)24)18(19(14)20(11)28)13-5-3-4-6-16(13)26/h3-7,9,15,18,26H,8,10H2,1-2H3/t15-,18-/m1/s1
InChIKeyGVYCXNSEQIUSLH-CRAIPNDOSA-N
MW405.41 g/mol
LogP1.12
Rot. Bonds1

About (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641906) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
PubChem CID6641906
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)[C@@H](c1ccccc1O)C1=CCn3c(=O)n(C)c(=O)n3[C@@H]1C2
InChIInChI=1S/C22H19N3O5/c1-11-9-17(27)14-10-15-12(7-8-24-21(29)23(2)22(30)25(15)24)18(19(14)20(11)28)13-5-3-4-6-16(13)26/h3-7,9,15,18,26H,8,10H2,1-2H3/t15-,18-/m1/s1
InChIKeyGVYCXNSEQIUSLH-CRAIPNDOSA-N
XLogP1.12
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,10R)-2-(2-hydroxy-3-prop-2-enylphenyl)-6,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641822
(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641555
(2R,10R)-2-(2-hydroxy-4-methoxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641799
(2S,10R)-2-(3-fluoro-4-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641600
(2S,10R)-2-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641997
(2R,10R)-6-bromo-2-(2-hydroxy-3-prop-2-enylphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641702
(2R,10R)-6-bromo-2-[2-(2-hydroxyethoxy)phenyl]-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641768
(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641796
(2S,10R)-2-(2-chloro-4-hydroxyphenyl)-6-methyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641844
(2S,10R)-6-bromo-2-(4-hydroxyphenyl)-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641717
(2S,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-6,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641864
(2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
CID 6641618

Frequently Asked Questions

What is the IUPAC name of (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The IUPAC name of (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641906) is (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.
What is the SMILES notation for (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The canonical SMILES for (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is CC1=CC(=O)C2=C(C1=O)[C@@H](c1ccccc1O)C1=CCn3c(=O)n(C)c(=O)n3[C@@H]1C2.
What is the InChIKey of (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
The InChIKey is GVYCXNSEQIUSLH-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-11-9-17(27)14-10-15-12(7-8-24-21(29)23(2)22(30)25(15)24)18(19(14)20(11)28)13-5-3-4-6-16(13)26/h3-7,9,15,18,26H,8,10H2,1-2H3/t15-,18-/m1/s1.
What are the key properties of (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?
(2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 405.41 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-2-(2-hydroxyphenyl)-5,13-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).