(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

C35H31N3O7 — CID 6657217

IUPAC(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
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(C(N)=O)C(=O)[C@@H]31)[C@@H]2c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C35H31N3O7/c1-35-26(31(41)37(33(35)43)20-10-6-3-7-11-20)17-25-22(14-15-24-28(25)32(42)38(30(24)40)34(36)44)29(35)23-13-12-21(16-27(23)39)45-18-19-8-4-2-5-9-19/h2-14,16,24-26,28-29,39H,15,17-18H2,1H3,(H2,36,44)/t24-,25+,26-,28-,29+,35+/m0/s1
InChIKeyWYKGAPUZRXIKEL-QQPGDETCSA-N
MW605.65 g/mol
LogP4.28
Rot. Bonds5

About (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

(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 (PubChem CID 6657217) has the molecular formula C35H31N3O7 and a molecular weight of 605.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6657217
Molecular FormulaC35H31N3O7
Molecular Weight605.65 g/mol
Exact Mass605.22
IUPAC Name(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
SMILESC[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(C(N)=O)C(=O)[C@@H]31)[C@@H]2c1ccc(OCc2ccccc2)cc1O
InChIInChI=1S/C35H31N3O7/c1-35-26(31(41)37(33(35)43)20-10-6-3-7-11-20)17-25-22(14-15-24-28(25)32(42)38(30(24)40)34(36)44)29(35)23-13-12-21(16-27(23)39)45-18-19-8-4-2-5-9-19/h2-14,16,24-26,28-29,39H,15,17-18H2,1H3,(H2,36,44)/t24-,25+,26-,28-,29+,35+/m0/s1
InChIKeyWYKGAPUZRXIKEL-QQPGDETCSA-N
XLogP4.28
TPSA147.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.65
LogP ≤ 54.28
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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-hydroxy-4-phenylmethoxyphenyl)-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 4085323
(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
(3aS,6R,6aS,10aR,11aS,11bR)-6-(2-hydroxy-4-phenylmethoxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-2-carboxamide
CID 6660789
(3aR,7R,7aS)-6-ethenyl-7-(2-hydroxy-4-phenylmethoxyphenyl)-7a-methyl-2-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637386
2-benzyl-6-(2-hydroxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4150241
methyl 6-(4-hydroxynaphthalen-1-yl)-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 4147530
8-(2,4-dichloroanilino)-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a-(4-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 3682379
(3aS,6S,6aS,9aR,10aS,10bR)-6-(4-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6657644
methyl 6-(3-ethoxy-2-hydroxyphenyl)-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 4130622
(3aS,6R,6aS,9aR,10aS,10bR)-6-(3-ethoxy-2-hydroxyphenyl)-2,6a-dimethyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6656048
2-benzyl-6-(4-hydroxynaphthalen-1-yl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4171634
2-(4-ethylphenyl)-6-(2-hydroxy-5-methoxyphenyl)-6a-methyl-8-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4689494

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1C[C@@H]1C(=CC[C@@H]3C(=O)N(C(N)=O)C(=O)[C@@H]31)[C@@H]2c1ccc(OCc2ccccc2)cc1O.
What is the InChIKey of (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?
The InChIKey is WYKGAPUZRXIKEL-QQPGDETCSA-N. The full InChI is InChI=1S/C35H31N3O7/c1-35-26(31(41)37(33(35)43)20-10-6-3-7-11-20)17-25-22(14-15-24-28(25)32(42)38(30(24)40)34(36)44)29(35)23-13-12-21(16-27(23)39)45-18-19-8-4-2-5-9-19/h2-14,16,24-26,28-29,39H,15,17-18H2,1H3,(H2,36,44)/t24-,25+,26-,28-,29+,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.65 g/mol, XLogP of 4.28, 5 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-(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 is sourced from PubChem (CID 6657217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).