(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C43H36N4O6 — CID 6639027

IUPAC(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]2[C@H]3c2ccc(CO)o2)C(=O)N1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C43H36N4O6/c48-24-31-19-22-36(53-31)38-32-20-21-33-37(42(51)46(40(33)49)29-15-11-27(12-16-29)44-25-7-3-1-4-8-25)34(32)23-35-39(38)43(52)47(41(35)50)30-17-13-28(14-18-30)45-26-9-5-2-6-10-26/h1-20,22,33-35,37-39,44-45,48H,21,23-24H2/t33-,34+,35+,37-,38+,39+/m0/s1
InChIKeyBNRFCWGQCCPEBI-ZSHZEECOSA-N
MW704.78 g/mol
LogP7.30
Rot. Bonds8

About (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone

(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 6639027) has the molecular formula C43H36N4O6 and a molecular weight of 704.78 g/mol. Its IUPAC name is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

Compound Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID6639027
Molecular FormulaC43H36N4O6
Molecular Weight704.78 g/mol
Exact Mass704.26
IUPAC Name(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
SMILESO=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]2[C@H]3c2ccc(CO)o2)C(=O)N1c1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C43H36N4O6/c48-24-31-19-22-36(53-31)38-32-20-21-33-37(42(51)46(40(33)49)29-15-11-27(12-16-29)44-25-7-3-1-4-8-25)34(32)23-35-39(38)43(52)47(41(35)50)30-17-13-28(14-18-30)45-26-9-5-2-6-10-26/h1-20,22,33-35,37-39,44-45,48H,21,23-24H2/t33-,34+,35+,37-,38+,39+/m0/s1
InChIKeyBNRFCWGQCCPEBI-ZSHZEECOSA-N
XLogP7.30
TPSA132.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.78
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,9aR,10aS,10bR)-6-[5-(hydroxymethyl)furan-2-yl]-2,8-bis(4-iodophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6639014
2,8-dihydroxy-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5000947
2,8-bis(4-anilinophenyl)-6-(5-bromo-2-hydroxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5063030
2,8-bis(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4133629
2,8-bis(4-anilinophenyl)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4139409
2,8-bis(4-anilinophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4564662
(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
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
2-(4-bromophenyl)-8-(3-chlorophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5075863
6-(2-hydroxyphenyl)-2,8-bis(4-nitrophenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4573940
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxyphenyl)-2,8-bis(4-morpholin-4-ylphenyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6637780
(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(E)-4-[5-(hydroxymethyl)furan-2-yl]-3-methylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 23805068

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The IUPAC name of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 6639027) is (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone.
What is the SMILES notation for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The canonical SMILES for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is O=C1[C@H]2[C@H](CC=C3[C@H]2C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]2[C@H]3c2ccc(CO)o2)C(=O)N1c1ccc(Nc2ccccc2)cc1.
What is the InChIKey of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
The InChIKey is BNRFCWGQCCPEBI-ZSHZEECOSA-N. The full InChI is InChI=1S/C43H36N4O6/c48-24-31-19-22-36(53-31)38-32-20-21-33-37(42(51)46(40(33)49)29-15-11-27(12-16-29)44-25-7-3-1-4-8-25)34(32)23-35-39(38)43(52)47(41(35)50)30-17-13-28(14-18-30)45-26-9-5-2-6-10-26/h1-20,22,33-35,37-39,44-45,48H,21,23-24H2/t33-,34+,35+,37-,38+,39+/m0/s1.
What are the key properties of (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
(3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 704.78 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aS,9aR,10aS,10bR)-2,8-bis(4-anilinophenyl)-6-[5-(hydroxymethyl)furan-2-yl]-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 6639027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).