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

C37H29ClN4O6 — CID 3374760

IUPAC13-(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
SMILESCOc1cc(O)ccc1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2C(=O)N(c3cccc(Cl)c3)C(=O)C21c1ccccc1
InChIInChI=1S/C37H29ClN4O6/c1-48-31-20-26(43)15-16-28(31)32-27-17-18-39-35(46)41(24-12-6-3-7-13-24)36(47)42(39)30(27)21-29-33(44)40(25-14-8-11-23(38)19-25)34(45)37(29,32)22-9-4-2-5-10-22/h2-17,19-20,29-30,32,43H,18,21H2,1H3
InChIKeyMLINXUDQJLOSJE-UHFFFAOYSA-N
MW661.11 g/mol
LogP4.96
Rot. Bonds5

About 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

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 (PubChem CID 3374760) has the molecular formula C37H29ClN4O6 and a molecular weight of 661.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-(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
PubChem CID3374760
Molecular FormulaC37H29ClN4O6
Molecular Weight661.11 g/mol
Exact Mass660.18
IUPAC Name13-(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
SMILESCOc1cc(O)ccc1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2C(=O)N(c3cccc(Cl)c3)C(=O)C21c1ccccc1
InChIInChI=1S/C37H29ClN4O6/c1-48-31-20-26(43)15-16-28(31)32-27-17-18-39-35(46)41(24-12-6-3-7-13-24)36(47)42(39)30(27)21-29-33(44)40(25-14-8-11-23(38)19-25)34(45)37(29,32)22-9-4-2-5-10-22/h2-17,19-20,29-30,32,43H,18,21H2,1H3
InChIKeyMLINXUDQJLOSJE-UHFFFAOYSA-N
XLogP4.96
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.11
LogP ≤ 54.96
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'}

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Related Compounds

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
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-(4-hydroxy-3-methylphenyl)-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640230
2-(4-hydroxy-2-methoxyphenyl)-3,6,13-triphenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 4088952
(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
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640296
(1R,10S,11S,15R)-13-(3-chlorophenyl)-10-[4-(2-hydroxyethoxy)phenyl]-4,11-diphenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640320
(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
8-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4692961
(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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652858
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-2-[2-(4-hydroxyphenyl)ethyl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652873
6-[(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-6-(4-hydroxy-2-methoxyphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6652888

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(O)ccc1C1C2=CCn3c(=O)n(-c4ccccc4)c(=O)n3C2CC2C(=O)N(c3cccc(Cl)c3)C(=O)C21c1ccccc1.
What is the InChIKey of 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?
The InChIKey is MLINXUDQJLOSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29ClN4O6/c1-48-31-20-26(43)15-16-28(31)32-27-17-18-39-35(46)41(24-12-6-3-7-13-24)36(47)42(39)30(27)21-29-33(44)40(25-14-8-11-23(38)19-25)34(45)37(29,32)22-9-4-2-5-10-22/h2-17,19-20,29-30,32,43H,18,21H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 661.11 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3374760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).