(2S,10R)-2-(4-hydroxy-3-methylphenyl)-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

C28H23N3O5 — CID 6641847

IUPAC(2S,10R)-2-(4-hydroxy-3-methylphenyl)-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
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@@H]2c2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C28H23N3O5/c1-15-12-17(8-9-22(15)32)24-19-10-11-29-27(35)30(18-6-4-3-5-7-18)28(36)31(29)21(19)14-20-25(24)23(33)13-16(2)26(20)34/h3-10,12-13,21,24,32H,11,14H2,1-2H3/t21-,24+/m1/s1
InChIKeyWLNHTJBTODLBJV-QPPBQGQZSA-N
MW481.51 g/mol
LogP2.88
Rot. Bonds2

About (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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

(2S,10R)-2-(4-hydroxy-3-methylphenyl)-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 (PubChem CID 6641847) has the molecular formula C28H23N3O5 and a molecular weight of 481.51 g/mol. Its IUPAC name is (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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.

Molecular Properties

Compound Name(2S,10R)-2-(4-hydroxy-3-methylphenyl)-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
PubChem CID6641847
Molecular FormulaC28H23N3O5
Molecular Weight481.51 g/mol
Exact Mass481.16
IUPAC Name(2S,10R)-2-(4-hydroxy-3-methylphenyl)-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
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@@H]2c2ccc(O)c(C)c2)C1=O
InChIInChI=1S/C28H23N3O5/c1-15-12-17(8-9-22(15)32)24-19-10-11-29-27(35)30(18-6-4-3-5-7-18)28(36)31(29)21(19)14-20-25(24)23(33)13-16(2)26(20)34/h3-10,12-13,21,24,32H,11,14H2,1-2H3/t21-,24+/m1/s1
InChIKeyWLNHTJBTODLBJV-QPPBQGQZSA-N
XLogP2.88
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 52.88
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

(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
6-bromo-2-(4-hydroxy-3,5-dimethylphenyl)-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 4204707
(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
(2R,10R)-2-(4-hydroxy-2,6-dimethoxyphenyl)-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 6641859
(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
6-bromo-2-(2-hydroxy-3-methylphenyl)-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 5149777
6-bromo-2-(4-hydroxynaphthalen-1-yl)-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 4567876
(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
6-(4-hydroxy-3-methylphenyl)-9-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3634436
6-bromo-2-[4-(2-hydroxyethoxy)phenyl]-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 4573974
6-bromo-2-(4-hydroxy-2,6-dimethoxyphenyl)-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 3284441
2-(4-hydroxynaphthalen-1-yl)-5-iodo-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 4190653

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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?
The IUPAC name of (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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 6641847) is (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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.
What is the SMILES notation for (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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?
The canonical SMILES for (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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 is CC1=CC(=O)C2=C(C[C@@H]3C(=CCn4c(=O)n(-c5ccccc5)c(=O)n43)[C@@H]2c2ccc(O)c(C)c2)C1=O.
What is the InChIKey of (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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?
The InChIKey is WLNHTJBTODLBJV-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H23N3O5/c1-15-12-17(8-9-22(15)32)24-19-10-11-29-27(35)30(18-6-4-3-5-7-18)28(36)31(29)21(19)14-20-25(24)23(33)13-16(2)26(20)34/h3-10,12-13,21,24,32H,11,14H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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?
(2S,10R)-2-(4-hydroxy-3-methylphenyl)-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 has a molecular weight of 481.51 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10R)-2-(4-hydroxy-3-methylphenyl)-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 is sourced from PubChem (CID 6641847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).