(1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C39H35N5O6 — CID 6640184

IUPAC(1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4ccc(OCc5ccccc5)cc4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C39H35N5O6/c1-24-13-15-27(16-14-24)40-43-35(46)31-22-32-29(19-20-42-37(48)41(2)38(49)44(32)42)34(39(31,36(43)47)26-11-7-4-8-12-26)30-18-17-28(21-33(30)45)50-23-25-9-5-3-6-10-25/h3-19,21,31-32,34,40,45H,20,22-23H2,1-2H3/t31-,32+,34+,39+/m0/s1
InChIKeyORKWRGDDSOFRCF-JQZXUTORSA-N
MW669.74 g/mol
LogP4.56
Rot. Bonds7

About (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640184) has the molecular formula C39H35N5O6 and a molecular weight of 669.74 g/mol. Its IUPAC name is (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
PubChem CID6640184
Molecular FormulaC39H35N5O6
Molecular Weight669.74 g/mol
Exact Mass669.26
IUPAC Name(1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4ccc(OCc5ccccc5)cc4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C39H35N5O6/c1-24-13-15-27(16-14-24)40-43-35(46)31-22-32-29(19-20-42-37(48)41(2)38(49)44(32)42)34(39(31,36(43)47)26-11-7-4-8-12-26)30-18-17-28(21-33(30)45)50-23-25-9-5-3-6-10-25/h3-19,21,31-32,34,40,45H,20,22-23H2,1-2H3/t31-,32+,34+,39+/m0/s1
InChIKeyORKWRGDDSOFRCF-JQZXUTORSA-N
XLogP4.56
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.74
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-chloro-4-hydroxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640220
10-(2-chloro-4-hydroxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 5066991
(1R,10R,11S,15R)-10-(2-hydroxy-3-methylphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640166
(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
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6640142
(2R,3S,8R,10R)-2-(2-hydroxy-4-phenylmethoxyphenyl)-3,6,13-trimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
CID 6641105
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
(1R,10R,11S,15R)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-10-(2-hydroxyphenyl)-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639866
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-(5-bromo-2-hydroxy-3-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 4112092
10-(2,3-dibromo-4-hydroxy-5-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 3572896
(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

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640184) is (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4ccc(OCc5ccccc5)cc4O)[C@]3(c3ccccc3)C2=O)cc1.
What is the InChIKey of (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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 ORKWRGDDSOFRCF-JQZXUTORSA-N. The full InChI is InChI=1S/C39H35N5O6/c1-24-13-15-27(16-14-24)40-43-35(46)31-22-32-29(19-20-42-37(48)41(2)38(49)44(32)42)34(39(31,36(43)47)26-11-7-4-8-12-26)30-18-17-28(21-33(30)45)50-23-25-9-5-3-6-10-25/h3-19,21,31-32,34,40,45H,20,22-23H2,1-2H3/t31-,32+,34+,39+/m0/s1.
What are the key properties of (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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 669.74 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11S,15R)-10-(2-hydroxy-4-phenylmethoxyphenyl)-4-methyl-13-(4-methylanilino)-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 6640184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).