6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C33H31N3O6 — CID 4656538

IUPAC6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(C)C(=O)C54)C(c4ccc(CO)o4)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C33H31N3O6/c1-18-8-10-20(11-9-18)34-36-30(39)25-16-24-22(13-14-23-27(24)31(40)35(2)29(23)38)28(26-15-12-21(17-37)42-26)33(25,32(36)41)19-6-4-3-5-7-19/h3-13,15,23-25,27-28,34,37H,14,16-17H2,1-2H3
InChIKeyWMPPVVPRUBUYRX-UHFFFAOYSA-N
MW565.63 g/mol
LogP3.70
Rot. Bonds5

About 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4656538) has the molecular formula C33H31N3O6 and a molecular weight of 565.63 g/mol. Its IUPAC name is 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4656538
Molecular FormulaC33H31N3O6
Molecular Weight565.63 g/mol
Exact Mass565.22
IUPAC Name6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESCc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(C)C(=O)C54)C(c4ccc(CO)o4)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C33H31N3O6/c1-18-8-10-20(11-9-18)34-36-30(39)25-16-24-22(13-14-23-27(24)31(40)35(2)29(23)38)28(26-15-12-21(17-37)42-26)33(25,32(36)41)19-6-4-3-5-7-19/h3-13,15,23-25,27-28,34,37H,14,16-17H2,1-2H3
InChIKeyWMPPVVPRUBUYRX-UHFFFAOYSA-N
XLogP3.70
TPSA120.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.70
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 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6S,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-2,6a-diphenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653659
(3aS,6S,6aS,9aR,10aS,10bR)-2-ethyl-6-[5-(hydroxymethyl)furan-2-yl]-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653655
4-[6-[5-(hydroxymethyl)furan-2-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 3533244
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651298
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4115269
6-(3-ethoxy-4-hydroxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4158732
6-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3476015
2-tert-butyl-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3572687
6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
CID 4123890
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(3-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 6652301
2-ethyl-6-(2-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 3482094
2-hydroxy-6-(4-hydroxy-3,5-dimethoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5062968

Frequently Asked Questions

What is the IUPAC name of 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4656538) is 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1ccc(NN2C(=O)C3CC4C(=CCC5C(=O)N(C)C(=O)C54)C(c4ccc(CO)o4)C3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is WMPPVVPRUBUYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O6/c1-18-8-10-20(11-9-18)34-36-30(39)25-16-24-22(13-14-23-27(24)31(40)35(2)29(23)38)28(26-15-12-21(17-37)42-26)33(25,32(36)41)19-6-4-3-5-7-19/h3-13,15,23-25,27-28,34,37H,14,16-17H2,1-2H3.
What are the key properties of 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 565.63 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(hydroxymethyl)furan-2-yl]-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4656538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).