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

C44H37N3O5 — CID 4193998

IUPAC2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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(Cc6ccccc6)C(=O)C54)C(c4c(O)ccc5ccccc45)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C44H37N3O5/c1-26-16-19-30(20-17-26)45-47-41(50)35-24-34-32(21-22-33-37(34)42(51)46(40(33)49)25-27-10-4-2-5-11-27)39(44(35,43(47)52)29-13-6-3-7-14-29)38-31-15-9-8-12-28(31)18-23-36(38)48/h2-21,23,33-35,37,39,45,48H,22,24-25H2,1H3
InChIKeyAXNMDYJGAXIQKO-UHFFFAOYSA-N
MW687.80 g/mol
LogP7.04
Rot. Bonds6

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

2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 4193998) has the molecular formula C44H37N3O5 and a molecular weight of 687.80 g/mol. Its IUPAC name is 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 Name2-benzyl-6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
PubChem CID4193998
Molecular FormulaC44H37N3O5
Molecular Weight687.80 g/mol
Exact Mass687.27
IUPAC Name2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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(Cc6ccccc6)C(=O)C54)C(c4c(O)ccc5ccccc45)C3(c3ccccc3)C2=O)cc1
InChIInChI=1S/C44H37N3O5/c1-26-16-19-30(20-17-26)45-47-41(50)35-24-34-32(21-22-33-37(34)42(51)46(40(33)49)25-27-10-4-2-5-11-27)39(44(35,43(47)52)29-13-6-3-7-14-29)38-31-15-9-8-12-28(31)18-23-36(38)48/h2-21,23,33-35,37,39,45,48H,22,24-25H2,1H3
InChIKeyAXNMDYJGAXIQKO-UHFFFAOYSA-N
XLogP7.04
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.80
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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

2-benzyl-6-(5-bromo-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 4231755
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(4-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653353
2-benzyl-6-(3-fluoro-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 4688038
6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-2-(4-nitrophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4199935
(3aS,6R,6aS,9aR,10aS,10bR)-2-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6653125
3-[(3aS,6R,6aS,9aR,10aS,10bR)-6-(1-hydroxynaphthalen-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]propanoic acid
CID 6653988
2-ethyl-6-(2-hydroxy-6-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3351563
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
4-[6-(4-hydroxynaphthalen-1-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 5149786
(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-2-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650842
6-[(3aS,6R,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-(2-hydroxynaphthalen-1-yl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]hexanoic acid
CID 6650874
6-(5-chloro-2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-2-propyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4065929

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 2-benzyl-6-(2-hydroxynaphthalen-1-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 4193998) is 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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(Cc6ccccc6)C(=O)C54)C(c4c(O)ccc5ccccc45)C3(c3ccccc3)C2=O)cc1.
What is the InChIKey of 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 AXNMDYJGAXIQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N3O5/c1-26-16-19-30(20-17-26)45-47-41(50)35-24-34-32(21-22-33-37(34)42(51)46(40(33)49)25-27-10-4-2-5-11-27)39(44(35,43(47)52)29-13-6-3-7-14-29)38-31-15-9-8-12-28(31)18-23-36(38)48/h2-21,23,33-35,37,39,45,48H,22,24-25H2,1H3.
What are the key properties of 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?
2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 687.80 g/mol, XLogP of 7.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(2-hydroxynaphthalen-1-yl)-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 4193998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).