(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C29H27N3O7 — CID 6657559

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
SMILESCOc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc1O
InChIInChI=1S/C29H27N3O7/c1-29-19(25(35)31(27(29)37)15-6-4-3-5-7-15)13-18-16(23(29)14-8-11-21(39-2)20(33)12-14)9-10-17-22(18)26(36)32(24(17)34)28(30)38/h3-9,11-12,17-19,22-23,33H,10,13H2,1-2H3,(H2,30,38)/t17-,18+,19-,22-,23-,29+/m0/s1
InChIKeyGWIXEVLBBOFBCV-DQQQSRHQSA-N
MW529.55 g/mol
LogP2.71
Rot. Bonds3

About (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 6657559) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
PubChem CID6657559
Molecular FormulaC29H27N3O7
Molecular Weight529.55 g/mol
Exact Mass529.18
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
SMILESCOc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc1O
InChIInChI=1S/C29H27N3O7/c1-29-19(25(35)31(27(29)37)15-6-4-3-5-7-15)13-18-16(23(29)14-8-11-21(39-2)20(33)12-14)9-10-17-22(18)26(36)32(24(17)34)28(30)38/h3-9,11-12,17-19,22-23,33H,10,13H2,1-2H3,(H2,30,38)/t17-,18+,19-,22-,23-,29+/m0/s1
InChIKeyGWIXEVLBBOFBCV-DQQQSRHQSA-N
XLogP2.71
TPSA147.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.55
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657597
6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5227444
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-2-(4-iodophenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657544
2-(4-ethenylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5068164
(3aS,6R,6aS,9aR,10aS,10bR)-2-[3,5-bis(trifluoromethyl)phenyl]-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657538
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-(3-nitrophenyl)-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657553
2-(3-chloro-4-methylphenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5104054
(3aS,6R,6aS,9aR,10aS,10bR)-8-(3-chloro-4-fluorophenyl)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657573
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 6657217
methyl (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 6658679
methyl 6-(4-hydroxy-3,5-dimethylphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxylate
CID 4318701
4-[6-(4-hydroxy-3-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]butanoic acid
CID 5048615

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 6657559) is (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is COc1ccc([C@H]2C3=CC[C@@H]4C(=O)N(C(N)=O)C(=O)[C@@H]4[C@@H]3C[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@]23C)cc1O.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
The InChIKey is GWIXEVLBBOFBCV-DQQQSRHQSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-29-19(25(35)31(27(29)37)15-6-4-3-5-7-15)13-18-16(23(29)14-8-11-21(39-2)20(33)12-14)9-10-17-22(18)26(36)32(24(17)34)28(30)38/h3-9,11-12,17-19,22-23,33H,10,13H2,1-2H3,(H2,30,38)/t17-,18+,19-,22-,23-,29+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 529.55 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-6-(3-hydroxy-4-methoxyphenyl)-6a-methyl-1,3,7,9-tetraoxo-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 6657559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).