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

C46H41BrN2O5 — CID 4160777

IUPAC2-(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
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1cc(Br)ccc1O
InChIInChI=1S/C46H41BrN2O5/c47-31-16-19-39(50)37(24-31)42-33-17-18-34-41(45(54)49(44(34)53)32-20-22-48(23-21-32)27-28-10-4-1-5-11-28)36(33)25-38-43(52)35(29-12-6-2-7-13-29)26-40(51)46(38,42)30-14-8-3-9-15-30/h1-17,19,24,26,32,34,36,38,41-42,50H,18,20-23,25,27H2
InChIKeyXVLRBHRVUFYWOG-UHFFFAOYSA-N
MW781.75 g/mol
LogP7.64
Rot. Bonds6

About 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

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 (PubChem CID 4160777) has the molecular formula C46H41BrN2O5 and a molecular weight of 781.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID4160777
Molecular FormulaC46H41BrN2O5
Molecular Weight781.75 g/mol
Exact Mass780.22
IUPAC Name2-(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
SMILESO=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1cc(Br)ccc1O
InChIInChI=1S/C46H41BrN2O5/c47-31-16-19-39(50)37(24-31)42-33-17-18-34-41(45(54)49(44(34)53)32-20-22-48(23-21-32)27-28-10-4-1-5-11-28)36(33)25-38-43(52)35(29-12-6-2-7-13-29)26-40(51)46(38,42)30-14-8-3-9-15-30/h1-17,19,24,26,32,34,36,38,41-42,50H,18,20-23,25,27H2
InChIKeyXVLRBHRVUFYWOG-UHFFFAOYSA-N
XLogP7.64
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.75
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(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 with MolForge

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Related Compounds

6-(5-bromo-2-hydroxyphenyl)-2-hydroxy-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4549823
6-(5-bromo-2-hydroxyphenyl)-2,6a,9-triphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5160437
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
3-[6-(5-bromo-2-hydroxyphenyl)-1,3,7,10-tetraoxo-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5086772
(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
(3aS,6R,6aS,10aR,11aS,11bR)-2-(4-anilinophenyl)-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 6660521
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6-(5-chloro-2-hydroxyphenyl)-8-(3-chlorophenyl)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651738
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-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
(3aS,6R,6aS,10aR,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-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 6660512
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
2-(4-bromophenyl)-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-6a,9-diphenyl-4,6,10a,11,11a,11b-hexahydro-3aH-naphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4063545

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C(c2ccccc2)=CC(=O)C2(c3ccccc3)C1CC1C(=CCC3C(=O)N(C4CCN(Cc5ccccc5)CC4)C(=O)C31)C2c1cc(Br)ccc1O.
What is the InChIKey of 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?
The InChIKey is XVLRBHRVUFYWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41BrN2O5/c47-31-16-19-39(50)37(24-31)42-33-17-18-34-41(45(54)49(44(34)53)32-20-22-48(23-21-32)27-28-10-4-1-5-11-28)36(33)25-38-43(52)35(29-12-6-2-7-13-29)26-40(51)46(38,42)30-14-8-3-9-15-30/h1-17,19,24,26,32,34,36,38,41-42,50H,18,20-23,25,27H2.
What are the key properties of 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?
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 has a molecular weight of 781.75 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4160777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).