(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

C32H28BrN5O5 — CID 6640142

IUPAC(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
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4cc(Br)ccc4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H28BrN5O5/c1-18-8-11-21(12-9-18)34-37-28(40)24-17-25-22(14-15-36-30(42)35(2)31(43)38(25)36)27(23-16-20(33)10-13-26(23)39)32(24,29(37)41)19-6-4-3-5-7-19/h3-14,16,24-25,27,34,39H,15,17H2,1-2H3/t24-,25+,27+,32+/m0/s1
InChIKeySMRSLGVAZCPZEC-JGBVGIGOSA-N
MW642.51 g/mol
LogP3.74
Rot. Bonds4

About (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

(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 (PubChem CID 6640142) has the molecular formula C32H28BrN5O5 and a molecular weight of 642.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640142
Molecular FormulaC32H28BrN5O5
Molecular Weight642.51 g/mol
Exact Mass641.13
IUPAC Name(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
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4cc(Br)ccc4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H28BrN5O5/c1-18-8-11-21(12-9-18)34-37-28(40)24-17-25-22(14-15-36-30(42)35(2)31(43)38(25)36)27(23-16-20(33)10-13-26(23)39)32(24,29(37)41)19-6-4-3-5-7-19/h3-14,16,24-25,27,34,39H,15,17H2,1-2H3/t24-,25+,27+,32+/m0/s1
InChIKeySMRSLGVAZCPZEC-JGBVGIGOSA-N
XLogP3.74
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
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)-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 with MolForge

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Related Compounds

(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,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-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
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
(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)-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
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
2-benzyl-6-(5-bromo-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4231755
(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-2-(4-iodophenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651616
(1R,10R,11S,15R)-10-(5-bromo-2-hydroxyphenyl)-11-(4-chlorophenyl)-13-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-4-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 6639905
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4cc(Br)ccc4O)[C@]3(c3ccccc3)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is SMRSLGVAZCPZEC-JGBVGIGOSA-N. The full InChI is InChI=1S/C32H28BrN5O5/c1-18-8-11-21(12-9-18)34-37-28(40)24-17-25-22(14-15-36-30(42)35(2)31(43)38(25)36)27(23-16-20(33)10-13-26(23)39)32(24,29(37)41)19-6-4-3-5-7-19/h3-14,16,24-25,27,34,39H,15,17H2,1-2H3/t24-,25+,27+,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 642.51 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6640142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).