(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

C39H33Cl2N5O8 — CID 6640422

IUPAC(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
SMILESCOc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(-c5ccccc5)c(=O)n42)[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C39H33Cl2N5O8/c1-52-25-12-9-22(10-13-25)39-27(35(48)45(36(39)49)42-29-14-11-23(40)19-28(29)41)20-30-26(33(39)21-17-31(53-2)34(47)32(18-21)54-3)15-16-43-37(50)44(38(51)46(30)43)24-7-5-4-6-8-24/h4-15,17-19,27,30,33,42,47H,16,20H2,1-3H3/t27-,30+,33-,39+/m0/s1
InChIKeyMJUMYGBGYDRCIS-PBOBMUJNSA-N
MW770.63 g/mol
LogP5.46
Rot. Bonds8

About (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

(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 (PubChem CID 6640422) has the molecular formula C39H33Cl2N5O8 and a molecular weight of 770.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640422
Molecular FormulaC39H33Cl2N5O8
Molecular Weight770.63 g/mol
Exact Mass769.17
IUPAC Name(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
SMILESCOc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(-c5ccccc5)c(=O)n42)[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1
InChIInChI=1S/C39H33Cl2N5O8/c1-52-25-12-9-22(10-13-25)39-27(35(48)45(36(39)49)42-29-14-11-23(40)19-28(29)41)20-30-26(33(39)21-17-31(53-2)34(47)32(18-21)54-3)15-16-43-37(50)44(38(51)46(30)43)24-7-5-4-6-8-24/h4-15,17-19,27,30,33,42,47H,16,20H2,1-3H3/t27-,30+,33-,39+/m0/s1
InChIKeyMJUMYGBGYDRCIS-PBOBMUJNSA-N
XLogP5.46
TPSA146.26 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.63
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

13-(2,4-dichloroanilino)-10-(3-hydroxy-4-methoxyphenyl)-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 4069867
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-10-(3-fluoro-4-hydroxyphenyl)-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 6640401
(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-10-(2-hydroxy-5-methoxyphenyl)-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 6640371
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-13-(2,4-dichloroanilino)-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 6640365
13-(2,4-dichloroanilino)-10-[2-hydroxy-5-(trifluoromethoxy)phenyl]-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 3313707
(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-10-(3-ethoxy-2-hydroxyphenyl)-11-(4-methoxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640355
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3346316
(1R,10S,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(3-hydroxy-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 6639963
11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(4-hydroxy-2,6-dimethoxyphenyl)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4130540
(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640411
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6655177
10-(5-bromo-2-hydroxy-3-methoxyphenyl)-13-(4-methylanilino)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4112092

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(-c5ccccc5)c(=O)n42)[C@@H]3c2cc(OC)c(O)c(OC)c2)cc1.
What is the InChIKey of (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?
The InChIKey is MJUMYGBGYDRCIS-PBOBMUJNSA-N. The full InChI is InChI=1S/C39H33Cl2N5O8/c1-52-25-12-9-22(10-13-25)39-27(35(48)45(36(39)49)42-29-14-11-23(40)19-28(29)41)20-30-26(33(39)21-17-31(53-2)34(47)32(18-21)54-3)15-16-43-37(50)44(38(51)46(30)43)24-7-5-4-6-8-24/h4-15,17-19,27,30,33,42,47H,16,20H2,1-3H3/t27-,30+,33-,39+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 770.63 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).