6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C32H30N2O7 — CID 4153620

IUPAC6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)C(c1ccc(CO)o1)C1=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C3C1C2
InChIInChI=1S/C32H30N2O7/c1-17-14-25(36)24-15-23-21(28(29(24)30(17)37)26-9-6-20(16-35)41-26)7-8-22-27(23)32(39)34(31(22)38)19-4-2-18(3-5-19)33-10-12-40-13-11-33/h2-7,9,14,22-23,27-28,35H,8,10-13,15-16H2,1H3
InChIKeyMXJKNYBVEFDAQK-UHFFFAOYSA-N
MW554.60 g/mol
LogP3.24
Rot. Bonds4

About 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4153620) has the molecular formula C32H30N2O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4153620
Molecular FormulaC32H30N2O7
Molecular Weight554.60 g/mol
Exact Mass554.21
IUPAC Name6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C1=O)C(c1ccc(CO)o1)C1=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C3C1C2
InChIInChI=1S/C32H30N2O7/c1-17-14-25(36)24-15-23-21(28(29(24)30(17)37)26-9-6-20(16-35)41-26)7-8-22-27(23)32(39)34(31(22)38)19-4-2-18(3-5-19)33-10-12-40-13-11-33/h2-7,9,14,22-23,27-28,35H,8,10-13,15-16H2,1H3
InChIKeyMXJKNYBVEFDAQK-UHFFFAOYSA-N
XLogP3.24
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6S,11aS,11bR)-9-bromo-6-[5-(hydroxymethyl)furan-2-yl]-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663074
2-(3-chloro-4-methylphenyl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3394658
methyl (3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxylate
CID 6666089
(3aS,6R,11aS,11bR)-6-(2-hydroxy-4-methoxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665012
(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664583
(3aS,6S,11aS,11bR)-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664585
(3aS,6R,11aS,11bR)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665734
6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindole-2-carboxamide
CID 4614693
(3aS,6S,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666102
3-[6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]propanoic acid
CID 5091411
6-(3-fluoro-4-hydroxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 3670337
(3aS,6R,11aS,11bR)-6-(2-hydroxy-6-methoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663872

Frequently Asked Questions

What is the IUPAC name of 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4153620) is 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C1=O)C(c1ccc(CO)o1)C1=CCC3C(=O)N(c4ccc(N5CCOCC5)cc4)C(=O)C3C1C2.
What is the InChIKey of 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is MXJKNYBVEFDAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O7/c1-17-14-25(36)24-15-23-21(28(29(24)30(17)37)26-9-6-20(16-35)41-26)7-8-22-27(23)32(39)34(31(22)38)19-4-2-18(3-5-19)33-10-12-40-13-11-33/h2-7,9,14,22-23,27-28,35H,8,10-13,15-16H2,1H3.
What are the key properties of 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 554.60 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4153620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).