(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

C39H36N2O5 — CID 6664734

IUPAC(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]43)[C@@H]2c2ccc3ccccc3c2O)C1=O
InChIInChI=1S/C39H36N2O5/c1-22-19-32(42)35-31(36(22)43)20-30-27(33(35)28-12-11-24-9-5-6-10-26(24)37(28)44)13-14-29-34(30)39(46)41(38(29)45)25-15-17-40(18-16-25)21-23-7-3-2-4-8-23/h2-13,19,25,29-30,33-34,44H,14-18,20-21H2,1H3/t29-,30+,33+,34-/m0/s1
InChIKeyOUHIOARVFCATKA-KPIDMQLSSA-N
MW612.73 g/mol
LogP5.64
Rot. Bonds4

About (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone

(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (PubChem CID 6664734) has the molecular formula C39H36N2O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.

Molecular Properties

Compound Name(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
PubChem CID6664734
Molecular FormulaC39H36N2O5
Molecular Weight612.73 g/mol
Exact Mass612.26
IUPAC Name(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
SMILESCC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]43)[C@@H]2c2ccc3ccccc3c2O)C1=O
InChIInChI=1S/C39H36N2O5/c1-22-19-32(42)35-31(36(22)43)20-30-27(33(35)28-12-11-24-9-5-6-10-26(24)37(28)44)13-14-29-34(30)39(46)41(38(29)45)25-15-17-40(18-16-25)21-23-7-3-2-4-8-23/h2-13,19,25,29-30,33-34,44H,14-18,20-21H2,1H3/t29-,30+,33+,34-/m0/s1
InChIKeyOUHIOARVFCATKA-KPIDMQLSSA-N
XLogP5.64
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-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)-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
2-(1-benzylpiperidin-4-yl)-6-(3-ethoxy-4-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 5046011
(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665038
(3aS,6R,11aS,11bR)-2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663423
3-[6-(1-hydroxynaphthalen-2-yl)-8-methyl-1,3,7,10-tetraoxo-3a,4,6,11,11a,11b-hexahydronaphtho[2,3-e]isoindol-2-yl]benzoic acid
CID 5218855
(3aS,6R,11aS,11bR)-6-(1-hydroxynaphthalen-2-yl)-2-(4-iodophenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666246
(3aS,6R,11aS,11bR)-2-benzyl-6-(2-hydroxy-3-prop-2-enylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663765
(3aS,6R,11aS,11bR)-2-(4-benzoylphenyl)-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6666253
2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(1-hydroxynaphthalen-2-yl)-8-methyl-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 4173348
(3aS,6R,11aS,11bR)-2-hydroxy-6-(2-hydroxy-3-methylphenyl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6663701
2-cyclohexyl-6-(2-hydroxy-3-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4653909
2-benzyl-6-(3-ethoxy-2-hydroxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4649893

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The IUPAC name of (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone (CID 6664734) is (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone.
What is the SMILES notation for (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The canonical SMILES for (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is CC1=CC(=O)C2=C(C[C@@H]3C(=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]43)[C@@H]2c2ccc3ccccc3c2O)C1=O.
What is the InChIKey of (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
The InChIKey is OUHIOARVFCATKA-KPIDMQLSSA-N. The full InChI is InChI=1S/C39H36N2O5/c1-22-19-32(42)35-31(36(22)43)20-30-27(33(35)28-12-11-24-9-5-6-10-26(24)37(28)44)13-14-29-34(30)39(46)41(38(29)45)25-15-17-40(18-16-25)21-23-7-3-2-4-8-23/h2-13,19,25,29-30,33-34,44H,14-18,20-21H2,1H3/t29-,30+,33+,34-/m0/s1.
What are the key properties of (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone?
(3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone has a molecular weight of 612.73 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,11aS,11bR)-2-(1-benzylpiperidin-4-yl)-6-(1-hydroxynaphthalen-2-yl)-9-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone is sourced from PubChem (CID 6664734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).