(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

C38H31Cl2N5O7 — CID 6640371

IUPAC(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
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)ccc2O)cc1
InChIInChI=1S/C38H31Cl2N5O7/c1-51-24-11-8-21(9-12-24)38-28(34(47)44(35(38)48)41-30-14-10-22(39)18-29(30)40)20-31-26(33(38)27-19-25(52-2)13-15-32(27)46)16-17-42-36(49)43(37(50)45(31)42)23-6-4-3-5-7-23/h3-16,18-19,28,31,33,41,46H,17,20H2,1-2H3/t28-,31+,33+,38+/m0/s1
InChIKeyPDBMKYPALLFVON-MQMAZHOASA-N
MW740.60 g/mol
LogP5.45
Rot. Bonds7

About (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

(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 (PubChem CID 6640371) has the molecular formula C38H31Cl2N5O7 and a molecular weight of 740.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640371
Molecular FormulaC38H31Cl2N5O7
Molecular Weight740.60 g/mol
Exact Mass739.16
IUPAC Name(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
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)ccc2O)cc1
InChIInChI=1S/C38H31Cl2N5O7/c1-51-24-11-8-21(9-12-24)38-28(34(47)44(35(38)48)41-30-14-10-22(39)18-29(30)40)20-31-26(33(38)27-19-25(52-2)13-15-32(27)46)16-17-42-36(49)43(37(50)45(31)42)23-6-4-3-5-7-23/h3-16,18-19,28,31,33,41,46H,17,20H2,1-2H3/t28-,31+,33+,38+/m0/s1
InChIKeyPDBMKYPALLFVON-MQMAZHOASA-N
XLogP5.45
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500740.60
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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,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
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654495
(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
(1R,10R,11S,15R)-10-(2-hydroxy-4-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 6640131
3-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(2,4-dichloroanilino)-6-(2-hydroxy-5-methoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
CID 6654526
6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-2-hydroxy-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4577528
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(2,4-dichloroanilino)-6a-(4-methoxyphenyl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654452
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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)ccc2O)cc1.
What is the InChIKey of (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?
The InChIKey is PDBMKYPALLFVON-MQMAZHOASA-N. The full InChI is InChI=1S/C38H31Cl2N5O7/c1-51-24-11-8-21(9-12-24)38-28(34(47)44(35(38)48)41-30-14-10-22(39)18-29(30)40)20-31-26(33(38)27-19-25(52-2)13-15-32(27)46)16-17-42-36(49)43(37(50)45(31)42)23-6-4-3-5-7-23/h3-16,18-19,28,31,33,41,46H,17,20H2,1-2H3/t28-,31+,33+,38+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 740.60 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).