(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C30H28ClN3O6 — CID 6641265

IUPAC(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(Cl)c1O
InChIInChI=1S/C30H28ClN3O6/c1-15-16(2)27(37)30(3)20(25(15)35)14-22-19(24(30)17-12-21(31)26(36)23(13-17)40-4)10-11-32-28(38)33(29(39)34(22)32)18-8-6-5-7-9-18/h5-10,12-13,20,22,24,36H,11,14H2,1-4H3/t20-,22+,24-,30+/m0/s1
InChIKeyQWAIKZUASCNOAK-MNYWAPFHSA-N
MW562.02 g/mol
LogP3.95
Rot. Bonds3

About (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641265) has the molecular formula C30H28ClN3O6 and a molecular weight of 562.02 g/mol. Its IUPAC name is (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

Compound Name(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
PubChem CID6641265
Molecular FormulaC30H28ClN3O6
Molecular Weight562.02 g/mol
Exact Mass561.17
IUPAC Name(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
SMILESCOc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(Cl)c1O
InChIInChI=1S/C30H28ClN3O6/c1-15-16(2)27(37)30(3)20(25(15)35)14-22-19(24(30)17-12-21(31)26(36)23(13-17)40-4)10-11-32-28(38)33(29(39)34(22)32)18-8-6-5-7-9-18/h5-10,12-13,20,22,24,36H,11,14H2,1-4H3/t20-,22+,24-,30+/m0/s1
InChIKeyQWAIKZUASCNOAK-MNYWAPFHSA-N
XLogP3.95
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.02
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone with MolForge

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Related Compounds

(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
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-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 6641261
(2S,3S,8R,10R)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,6-dimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641148
(2S,3S,8R,10R)-2-(3-bromo-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 6641267
(2R,3S,8R,10R)-2-(3-fluoro-2-hydroxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641190
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641226
11,15-dichloro-10-(3-chloro-4-hydroxy-5-methoxyphenyl)-13-(2,3,4,5,6-pentafluorophenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4676484
(1R,10S,11S,15R)-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,11-dimethyl-13-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640691
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-(4-methoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640422
(3aS,6R,6aS,10aR,11aS,11bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a,8,9-trimethyl-2-(3-nitrophenyl)-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666799
(2S,3S,8R,10R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641141
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The IUPAC name of (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641265) is (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.
What is the SMILES notation for (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The canonical SMILES for (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)C(C)=C(C)C(=O)[C@@]23C)cc(Cl)c1O.
What is the InChIKey of (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
The InChIKey is QWAIKZUASCNOAK-MNYWAPFHSA-N. The full InChI is InChI=1S/C30H28ClN3O6/c1-15-16(2)27(37)30(3)20(25(15)35)14-22-19(24(30)17-12-21(31)26(36)23(13-17)40-4)10-11-32-28(38)33(29(39)34(22)32)18-8-6-5-7-9-18/h5-10,12-13,20,22,24,36H,11,14H2,1-4H3/t20-,22+,24-,30+/m0/s1.
What are the key properties of (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?
(2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 562.02 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R,10R)-2-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,5,6-trimethyl-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 6641265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).