2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

C49H44N2O6 — CID 4177855

IUPAC2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2C1=COc2ccc(O)cc2C1
InChIInChI=1S/C49H44N2O6/c52-36-16-19-42-32(25-36)24-33(29-57-42)45-37-17-18-38-44(48(56)51(47(38)55)35-20-22-50(23-21-35)28-30-10-4-1-5-11-30)40(37)26-41-46(54)39(31-12-6-2-7-13-31)27-43(53)49(41,45)34-14-8-3-9-15-34/h1-17,19,25,27,29,35,38,40-41,44-45,52H,18,20-24,26,28H2
InChIKeyTVLHFSNHFYICKO-UHFFFAOYSA-N
MW756.90 g/mol
LogP7.23
Rot. Bonds6

About 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone

2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 4177855) has the molecular formula C49H44N2O6 and a molecular weight of 756.90 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID4177855
Molecular FormulaC49H44N2O6
Molecular Weight756.90 g/mol
Exact Mass756.32
IUPAC Name2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2C1=COc2ccc(O)cc2C1
InChIInChI=1S/C49H44N2O6/c52-36-16-19-42-32(25-36)24-33(29-57-42)45-37-17-18-38-44(48(56)51(47(38)55)35-20-22-50(23-21-35)28-30-10-4-1-5-11-30)40(37)26-41-46(54)39(31-12-6-2-7-13-31)27-43(53)49(41,45)34-14-8-3-9-15-34/h1-17,19,25,27,29,35,38,40-41,44-45,52H,18,20-24,26,28H2
InChIKeyTVLHFSNHFYICKO-UHFFFAOYSA-N
XLogP7.23
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.90
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone with MolForge

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Related Compounds

(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-2-propyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661750
2-(1-benzylpiperidin-4-yl)-6-(5-bromo-2-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4160777
6-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]hexanoic acid
CID 6661780
4-[(3aS,6R,6aS,10aR,11aS,11bR)-6-(6-hydroxy-4H-chromen-3-yl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]-2-hydroxybenzoic acid
CID 6661785
(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6661766
(3aS,6R,6aS,10aR,11aS,11bR)-2-cyclohexyl-6-(2-hydroxy-4-phenylmethoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6660770
2-cyclohexyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4671604
2-(1-benzylpiperidin-4-yl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-(6-hydroxy-4H-chromen-3-yl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4161634
2-hydroxy-6-(4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5048969
2-(1-benzylpiperidin-4-yl)-8-(3-chlorophenyl)-6-(3-hydroxyphenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5093570
2-cyclohexyl-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4104198
2-benzyl-6-(3-ethoxy-4-hydroxyphenyl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4046757

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 4177855) is 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2C1=COc2ccc(O)cc2C1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is TVLHFSNHFYICKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2O6/c52-36-16-19-42-32(25-36)24-33(29-57-42)45-37-17-18-38-44(48(56)51(47(38)55)35-20-22-50(23-21-35)28-30-10-4-1-5-11-30)40(37)26-41-46(54)39(31-12-6-2-7-13-31)27-43(53)49(41,45)34-14-8-3-9-15-34/h1-17,19,25,27,29,35,38,40-41,44-45,52H,18,20-24,26,28H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone?
2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 756.90 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-6-(6-hydroxy-4H-chromen-3-yl)-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 4177855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).