(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

C37H38N2O7 — CID 6665038

IUPAC(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
SMILESCOc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1
InChIInChI=1S/C37H38N2O7/c1-20-15-28(40)27-18-26-24(32(33(27)35(20)42)34-29(41)16-23(45-2)17-30(34)46-3)9-10-25-31(26)37(44)39(36(25)43)22-11-13-38(14-12-22)19-21-7-5-4-6-8-21/h4-9,15-17,22,25-26,31-32,41H,10-14,18-19H2,1-3H3/t25-,26+,31-,32-/m0/s1
InChIKeyQKRKQDTUBUMHAZ-VCOLMLNVSA-N
MW622.72 g/mol
LogP4.50
Rot. Bonds6

About (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

(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 (PubChem CID 6665038) has the molecular formula C37H38N2O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6665038
Molecular FormulaC37H38N2O7
Molecular Weight622.72 g/mol
Exact Mass622.27
IUPAC Name(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
SMILESCOc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1
InChIInChI=1S/C37H38N2O7/c1-20-15-28(40)27-18-26-24(32(33(27)35(20)42)34-29(41)16-23(45-2)17-30(34)46-3)9-10-25-31(26)37(44)39(36(25)43)22-11-13-38(14-12-22)19-21-7-5-4-6-8-21/h4-9,15-17,22,25-26,31-32,41H,10-14,18-19H2,1-3H3/t25-,26+,31-,32-/m0/s1
InChIKeyQKRKQDTUBUMHAZ-VCOLMLNVSA-N
XLogP4.50
TPSA113.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-hydroxy-4,6-dimethoxyphenyl)-8-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,6R,11aS,11bR)-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-methyl-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6665021
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
2-(4-anilinophenyl)-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 3336630
(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
(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
2-benzyl-6-(4-hydroxy-2-methoxyphenyl)-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4229405
(3aS,6R,11aS,11bR)-2-[4-(1,3-benzoxazol-2-yl)phenyl]-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 6665034
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
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyclohexyl-8-methyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4547418
9-bromo-6-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenyl-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4170921
6-(2-hydroxy-4,6-dimethoxyphenyl)-9-methyl-2-(4-morpholin-4-ylphenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 4049740
(3aS,6R,6aS,9aR,10aS,10bR)-2-(1-benzylpiperidin-4-yl)-6a,9a-dichloro-6-(2-hydroxy-4,6-dimethoxyphenyl)-8-(2,3,4,5,6-pentafluorophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6642922

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(O)c([C@H]2C3=CC[C@@H]4C(=O)N(C5CCN(Cc6ccccc6)CC5)C(=O)[C@@H]4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1.
What is the InChIKey of (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?
The InChIKey is QKRKQDTUBUMHAZ-VCOLMLNVSA-N. The full InChI is InChI=1S/C37H38N2O7/c1-20-15-28(40)27-18-26-24(32(33(27)35(20)42)34-29(41)16-23(45-2)17-30(34)46-3)9-10-25-31(26)37(44)39(36(25)43)22-11-13-38(14-12-22)19-21-7-5-4-6-8-21/h4-9,15-17,22,25-26,31-32,41H,10-14,18-19H2,1-3H3/t25-,26+,31-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.72 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6665038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).