(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

C23H20ClN3O6 — CID 6641864

IUPAC(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
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)cc(Cl)c1O
InChIInChI=1S/C23H20ClN3O6/c1-10-6-16(28)19-13(20(10)29)9-15-12(4-5-26-22(31)25(2)23(32)27(15)26)18(19)11-7-14(24)21(30)17(8-11)33-3/h4,6-8,15,18,30H,5,9H2,1-3H3/t15-,18+/m1/s1
InChIKeyIUOCDPAXFAHFGX-QAPCUYQASA-N
MW469.88 g/mol
LogP1.78
Rot. Bonds2

About (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

(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 (PubChem CID 6641864) has the molecular formula C23H20ClN3O6 and a molecular weight of 469.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6641864
Molecular FormulaC23H20ClN3O6
Molecular Weight469.88 g/mol
Exact Mass469.10
IUPAC Name(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
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)cc(Cl)c1O
InChIInChI=1S/C23H20ClN3O6/c1-10-6-16(28)19-13(20(10)29)9-15-12(4-5-26-22(31)25(2)23(32)27(15)26)18(19)11-7-14(24)21(30)17(8-11)33-3/h4,6-8,15,18,30H,5,9H2,1-3H3/t15-,18+/m1/s1
InChIKeyIUOCDPAXFAHFGX-QAPCUYQASA-N
XLogP1.78
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.88
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-chloro-4-hydroxy-5-methoxyphenyl)-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 6641624
(2S,10R)-2-(4-hydroxy-3-iodo-5-methoxyphenyl)-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 6641630
(2S,10R)-6-bromo-2-(4-hydroxy-3-methoxyphenyl)-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 6641753
(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-(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
(3aS,6R,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-methyl-2-propyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664296
(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
(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
(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-(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
(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
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6,13-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641264

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C=C(C)C3=O)cc(Cl)c1O.
What is the InChIKey of (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?
The InChIKey is IUOCDPAXFAHFGX-QAPCUYQASA-N. The full InChI is InChI=1S/C23H20ClN3O6/c1-10-6-16(28)19-13(20(10)29)9-15-12(4-5-26-22(31)25(2)23(32)27(15)26)18(19)11-7-14(24)21(30)17(8-11)33-3/h4,6-8,15,18,30H,5,9H2,1-3H3/t15-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 469.88 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6641864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).