(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

C37H29ClN4O5 — CID 6640230

IUPAC(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
SMILESCc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)ccc1O
InChIInChI=1S/C37H29ClN4O5/c1-22-19-23(15-16-31(22)43)32-28-17-18-39-35(46)41(26-12-6-3-7-13-26)36(47)42(39)30(28)21-29-33(44)40(27-14-8-11-25(38)20-27)34(45)37(29,32)24-9-4-2-5-10-24/h2-17,19-20,29-30,32,43H,18,21H2,1H3/t29-,30+,32-,37+/m0/s1
InChIKeyWCQFMSRYYGPQGV-YEICVTIKSA-N
MW645.12 g/mol
LogP5.26
Rot. Bonds4

About (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

(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 (PubChem CID 6640230) has the molecular formula C37H29ClN4O5 and a molecular weight of 645.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640230
Molecular FormulaC37H29ClN4O5
Molecular Weight645.12 g/mol
Exact Mass644.18
IUPAC Name(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
SMILESCc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)ccc1O
InChIInChI=1S/C37H29ClN4O5/c1-22-19-23(15-16-31(22)43)32-28-17-18-39-35(46)41(26-12-6-3-7-13-26)36(47)42(39)30(28)21-29-33(44)40(27-14-8-11-25(38)20-27)34(45)37(29,32)24-9-4-2-5-10-24/h2-17,19-20,29-30,32,43H,18,21H2,1H3/t29-,30+,32-,37+/m0/s1
InChIKeyWCQFMSRYYGPQGV-YEICVTIKSA-N
XLogP5.26
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
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
(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
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
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chlorophenyl)-2-hydroxy-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6652719
(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
8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150887
(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)-10-(4-hydroxy-3,5-dimethylphenyl)-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 6640656
(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
[3-[8-(3-chlorophenyl)-6-(4-hydroxy-3-methylphenyl)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]phenyl]boronic acid
CID 4099199
8-(3-chlorophenyl)-2-(4-ethylphenyl)-6-(4-hydroxy-3-methylphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150131

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc([C@H]2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4[C@@H]3C[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@]23c2ccccc2)ccc1O.
What is the InChIKey of (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?
The InChIKey is WCQFMSRYYGPQGV-YEICVTIKSA-N. The full InChI is InChI=1S/C37H29ClN4O5/c1-22-19-23(15-16-31(22)43)32-28-17-18-39-35(46)41(26-12-6-3-7-13-26)36(47)42(39)30(28)21-29-33(44)40(27-14-8-11-25(38)20-27)34(45)37(29,32)24-9-4-2-5-10-24/h2-17,19-20,29-30,32,43H,18,21H2,1H3/t29-,30+,32-,37+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.12 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).