(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

C34H31Cl2N5O7 — CID 6640355

IUPAC(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
SMILESCCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O
InChIInChI=1S/C34H31Cl2N5O7/c1-4-48-27-7-5-6-22(29(27)42)28-21-14-15-39-32(45)38(2)33(46)41(39)26(21)17-23-30(43)40(37-25-13-10-19(35)16-24(25)36)31(44)34(23,28)18-8-11-20(47-3)12-9-18/h5-14,16,23,26,28,37,42H,4,15,17H2,1-3H3/t23-,26+,28+,34+/m0/s1
InChIKeySKQCHZGFUSIVFN-LGWNKMRESA-N
MW692.56 g/mol
LogP4.39
Rot. Bonds7

About (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

(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 (PubChem CID 6640355) has the molecular formula C34H31Cl2N5O7 and a molecular weight of 692.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640355
Molecular FormulaC34H31Cl2N5O7
Molecular Weight692.56 g/mol
Exact Mass691.16
IUPAC Name(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
SMILESCCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O
InChIInChI=1S/C34H31Cl2N5O7/c1-4-48-27-7-5-6-22(29(27)42)28-21-14-15-39-32(45)38(2)33(46)41(39)26(21)17-23-30(43)40(37-25-13-10-19(35)16-24(25)36)31(44)34(23,28)18-8-11-20(47-3)12-9-18/h5-14,16,23,26,28,37,42H,4,15,17H2,1-3H3/t23-,26+,28+,34+/m0/s1
InChIKeySKQCHZGFUSIVFN-LGWNKMRESA-N
XLogP4.39
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.56
LogP ≤ 54.39
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-(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 with MolForge

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Related Compounds

(1R,10R,11S,15R)-11-(4-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-13-(4-fluoroanilino)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639884
(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,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
(1R,10R,11S,15R)-13-(3-chlorophenyl)-10-(3-ethoxy-2-hydroxyphenyl)-4-methyl-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640127
(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)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-3-methylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4185665
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(2,4-dichloroanilino)-6-(3-ethoxy-2-hydroxyphenyl)-6a-(4-methoxyphenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6654320
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
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,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-2-methoxyphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640414
(1R,10S,11S,15R)-10-(2-chloro-4-hydroxyphenyl)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640405

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@]23c2ccc(OC)cc2)c1O.
What is the InChIKey of (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?
The InChIKey is SKQCHZGFUSIVFN-LGWNKMRESA-N. The full InChI is InChI=1S/C34H31Cl2N5O7/c1-4-48-27-7-5-6-22(29(27)42)28-21-14-15-39-32(45)38(2)33(46)41(39)26(21)17-23-30(43)40(37-25-13-10-19(35)16-24(25)36)31(44)34(23,28)18-8-11-20(47-3)12-9-18/h5-14,16,23,26,28,37,42H,4,15,17H2,1-3H3/t23-,26+,28+,34+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 692.56 g/mol, XLogP of 4.39, 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-(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 is sourced from PubChem (CID 6640355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).