(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

C33H29ClN4O6 — CID 6640127

IUPAC(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
SMILESCCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C33H29ClN4O6/c1-3-44-26-14-8-13-23(28(26)39)27-22-15-16-36-31(42)35(2)32(43)38(36)25(22)18-24-29(40)37(21-12-7-11-20(34)17-21)30(41)33(24,27)19-9-5-4-6-10-19/h4-15,17,24-25,27,39H,3,16,18H2,1-2H3/t24-,25+,27+,33+/m0/s1
InChIKeyCTSOSTQDPCAFOG-AAGYOYMRSA-N
MW613.07 g/mol
LogP3.90
Rot. Bonds5

About (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

(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 (PubChem CID 6640127) has the molecular formula C33H29ClN4O6 and a molecular weight of 613.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640127
Molecular FormulaC33H29ClN4O6
Molecular Weight613.07 g/mol
Exact Mass612.18
IUPAC Name(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
SMILESCCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c1O
InChIInChI=1S/C33H29ClN4O6/c1-3-44-26-14-8-13-23(28(26)39)27-22-15-16-36-31(42)35(2)32(43)38(36)25(22)18-24-29(40)37(21-12-7-11-20(34)17-21)30(41)33(24,27)19-9-5-4-6-10-19/h4-15,17,24-25,27,39H,3,16,18H2,1-2H3/t24-,25+,27+,33+/m0/s1
InChIKeyCTSOSTQDPCAFOG-AAGYOYMRSA-N
XLogP3.90
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.07
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-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 6640229
(1R,10S,11S,15R)-10-(3-bromo-4-hydroxy-5-methoxyphenyl)-13-(3-chlorophenyl)-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 6640271
8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5102509
13-(3-chlorophenyl)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5197046
10-(3-ethoxy-2-hydroxyphenyl)-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 3669484
13-(3-chlorophenyl)-10-(4-hydroxy-2-methoxyphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 3374760
(3aS,6R,6aS,9aR,10aS,10bR)-2-tert-butyl-8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651428
(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)-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
2-(4-anilinophenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4200048
10-(3-ethoxy-2-hydroxyphenyl)-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 3453676
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-acetylphenyl)-8-(3-chlorophenyl)-6-(3-ethoxy-2-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651432

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)c1O.
What is the InChIKey of (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?
The InChIKey is CTSOSTQDPCAFOG-AAGYOYMRSA-N. The full InChI is InChI=1S/C33H29ClN4O6/c1-3-44-26-14-8-13-23(28(26)39)27-22-15-16-36-31(42)35(2)32(43)38(36)25(22)18-24-29(40)37(21-12-7-11-20(34)17-21)30(41)33(24,27)19-9-5-4-6-10-19/h4-15,17,24-25,27,39H,3,16,18H2,1-2H3/t24-,25+,27+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 613.07 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).