(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

C33H31N5O5 — CID 6640166

IUPAC(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
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4cccc(C)c4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C33H31N5O5/c1-19-12-14-22(15-13-19)34-37-29(40)25-18-26-23(16-17-36-31(42)35(3)32(43)38(26)36)27(24-11-7-8-20(2)28(24)39)33(25,30(37)41)21-9-5-4-6-10-21/h4-16,25-27,34,39H,17-18H2,1-3H3/t25-,26+,27+,33+/m0/s1
InChIKeyLVZPXVHNKZKLCY-ZJXZHUIYSA-N
MW577.64 g/mol
LogP3.29
Rot. Bonds4

About (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

(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 (PubChem CID 6640166) has the molecular formula C33H31N5O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6640166
Molecular FormulaC33H31N5O5
Molecular Weight577.64 g/mol
Exact Mass577.23
IUPAC Name(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
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4cccc(C)c4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C33H31N5O5/c1-19-12-14-22(15-13-19)34-37-29(40)25-18-26-23(16-17-36-31(42)35(3)32(43)38(26)36)27(24-11-7-8-20(2)28(24)39)33(25,30(37)41)21-9-5-4-6-10-21/h4-16,25-27,34,39H,17-18H2,1-3H3/t25-,26+,27+,33+/m0/s1
InChIKeyLVZPXVHNKZKLCY-ZJXZHUIYSA-N
XLogP3.29
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.29
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-(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 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-(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
(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-(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)-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
6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099527
(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
(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
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
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6651935
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CCn5c(=O)n(C)c(=O)n54)[C@H](c4cccc(C)c4O)[C@]3(c3ccccc3)C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is LVZPXVHNKZKLCY-ZJXZHUIYSA-N. The full InChI is InChI=1S/C33H31N5O5/c1-19-12-14-22(15-13-19)34-37-29(40)25-18-26-23(16-17-36-31(42)35(3)32(43)38(26)36)27(24-11-7-8-20(2)28(24)39)33(25,30(37)41)21-9-5-4-6-10-21/h4-16,25-27,34,39H,17-18H2,1-3H3/t25-,26+,27+,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 577.64 g/mol, XLogP of 3.29, 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-(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 is sourced from PubChem (CID 6640166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).