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

C32H28ClN5O5 — CID 5066991

IUPAC10-(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
SMILESCc1ccc(NN2C(=O)C3CC4C(=CCn5c(=O)n(C)c(=O)n54)C(c4ccc(O)cc4Cl)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H28ClN5O5/c1-18-8-10-20(11-9-18)34-37-28(40)24-17-26-23(14-15-36-30(42)35(2)31(43)38(26)36)27(22-13-12-21(39)16-25(22)33)32(24,29(37)41)19-6-4-3-5-7-19/h3-14,16,24,26-27,34,39H,15,17H2,1-2H3
InChIKeyFSRJXJUHARULCV-UHFFFAOYSA-N
MW598.06 g/mol
LogP3.63
Rot. Bonds4

About 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

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 (PubChem CID 5066991) has the molecular formula C32H28ClN5O5 and a molecular weight of 598.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID5066991
Molecular FormulaC32H28ClN5O5
Molecular Weight598.06 g/mol
Exact Mass597.18
IUPAC Name10-(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
SMILESCc1ccc(NN2C(=O)C3CC4C(=CCn5c(=O)n(C)c(=O)n54)C(c4ccc(O)cc4Cl)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C32H28ClN5O5/c1-18-8-10-20(11-9-18)34-37-28(40)24-17-26-23(14-15-36-30(42)35(2)31(43)38(26)36)27(22-13-12-21(39)16-25(22)33)32(24,29(37)41)19-6-4-3-5-7-19/h3-14,16,24,26-27,34,39H,15,17H2,1-2H3
InChIKeyFSRJXJUHARULCV-UHFFFAOYSA-N
XLogP3.63
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.06
LogP ≤ 53.63
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'}

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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
(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-(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-(2-chloro-4-hydroxyphenyl)-11-(4-chlorophenyl)-13-(4-fluoroanilino)-4-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
CID 4622991
(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-chloro-4-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 4655240
(3aS,6S,6aS,9aR,10aS,10bR)-6-(2-chloro-4-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 6652616
(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-(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-(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NN2C(=O)C3CC4C(=CCn5c(=O)n(C)c(=O)n54)C(c4ccc(O)cc4Cl)C3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 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?
The InChIKey is FSRJXJUHARULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN5O5/c1-18-8-10-20(11-9-18)34-37-28(40)24-17-26-23(14-15-36-30(42)35(2)31(43)38(26)36)27(22-13-12-21(39)16-25(22)33)32(24,29(37)41)19-6-4-3-5-7-19/h3-14,16,24,26-27,34,39H,15,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 598.06 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5066991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).