6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

C39H38ClN3O7 — CID 6651710

IUPAC6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H](c4cc(Cl)ccc4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C39H38ClN3O7/c1-22-11-14-25(15-12-22)41-43-36(48)30-21-28-26(16-17-27-33(28)37(49)42(35(27)47)19-7-3-6-10-32(45)46)34(29-20-24(40)13-18-31(29)44)39(30,38(43)50)23-8-4-2-5-9-23/h2,4-5,8-9,11-16,18,20,27-28,30,33-34,41,44H,3,6-7,10,17,19,21H2,1H3,(H,45,46)/t27-,28+,30-,33-,34+,39+/m0/s1
InChIKeyZBBUQNGABRBACR-BXJHQLLISA-N
MW696.20 g/mol
LogP5.98
Rot. Bonds10

About 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid

6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (PubChem CID 6651710) has the molecular formula C39H38ClN3O7 and a molecular weight of 696.20 g/mol. Its IUPAC name is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
PubChem CID6651710
Molecular FormulaC39H38ClN3O7
Molecular Weight696.20 g/mol
Exact Mass695.24
IUPAC Name6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
SMILESCc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H](c4cc(Cl)ccc4O)[C@]3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C39H38ClN3O7/c1-22-11-14-25(15-12-22)41-43-36(48)30-21-28-26(16-17-27-33(28)37(49)42(35(27)47)19-7-3-6-10-32(45)46)34(29-20-24(40)13-18-31(29)44)39(30,38(43)50)23-8-4-2-5-9-23/h2,4-5,8-9,11-16,18,20,27-28,30,33-34,41,44H,3,6-7,10,17,19,21H2,1H3,(H,45,46)/t27-,28+,30-,33-,34+,39+/m0/s1
InChIKeyZBBUQNGABRBACR-BXJHQLLISA-N
XLogP5.98
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid with MolForge

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Related Compounds

6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4065929
4-[6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 4067538
6-[(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]isoindol-2-yl]hexanoic acid
CID 6651938
6-[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]isoindol-2-yl]hexanoic acid
CID 4218992
4-[6-(4-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5149786
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 6651784
6-[6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 3692973
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-bromo-2-hydroxyphenyl)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648594
3-[6-(3-fluoro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]propanoic acid
CID 4648937
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6651406
4-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 6651329
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(3-fluoro-2-hydroxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6648214

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid (CID 6651710) is 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is Cc1ccc(NN2C(=O)[C@@H]3C[C@@H]4C(=CC[C@@H]5C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]54)[C@H](c4cc(Cl)ccc4O)[C@]3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
The InChIKey is ZBBUQNGABRBACR-BXJHQLLISA-N. The full InChI is InChI=1S/C39H38ClN3O7/c1-22-11-14-25(15-12-22)41-43-36(48)30-21-28-26(16-17-27-33(28)37(49)42(35(27)47)19-7-3-6-10-32(45)46)34(29-20-24(40)13-18-31(29)44)39(30,38(43)50)23-8-4-2-5-9-23/h2,4-5,8-9,11-16,18,20,27-28,30,33-34,41,44H,3,6-7,10,17,19,21H2,1H3,(H,45,46)/t27-,28+,30-,33-,34+,39+/m0/s1.
What are the key properties of 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid?
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid has a molecular weight of 696.20 g/mol, XLogP of 5.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-1,3,7,9-tetraoxo-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid is sourced from PubChem (CID 6651710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).