(3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone

C64H76N4O6 — CID 158507802

IUPAC(3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCC[C@@]1(O)CC[C@@](Cc2ccccc2)(c2ccc(C(=O)Cc3cccnc3C)cc2CO)[C@H](CNC)C1.CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Cc4cccnc4C)cc3C(=O)N(C)C[C@@H]2C1
InChIInChI=1S/C32H36N2O3.C32H40N2O3/c1-4-31(37)14-15-32(19-23-9-6-5-7-10-23)26(20-31)21-34(3)30(36)27-17-25(12-13-28(27)32)29(35)18-24-11-8-16-33-22(24)2;1-4-31(37)14-15-32(28(20-31)21-33-3,19-24-9-6-5-7-10-24)29-13-12-26(17-27(29)22-35)30(36)18-25-11-8-16-34-23(25)2/h5-13,16-17,26,37H,4,14-15,18-21H2,1-3H3;5-13,16-17,28,33,35,37H,4,14-15,18-22H2,1-3H3/t26-,31+,32-;28-,31+,32-/m00/s1
InChIKeyHKRDAQDNBLLCFA-OEPNBBDHSA-N
MW997.33 g/mol
LogP10.27
Rot. Bonds16

About (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone

(3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone (PubChem CID 158507802) has the molecular formula C64H76N4O6 and a molecular weight of 997.33 g/mol. Its IUPAC name is (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name(3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
PubChem CID158507802
Molecular FormulaC64H76N4O6
Molecular Weight997.33 g/mol
Exact Mass996.58
IUPAC Name(3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
SMILESCC[C@@]1(O)CC[C@@](Cc2ccccc2)(c2ccc(C(=O)Cc3cccnc3C)cc2CO)[C@H](CNC)C1.CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Cc4cccnc4C)cc3C(=O)N(C)C[C@@H]2C1
InChIInChI=1S/C32H36N2O3.C32H40N2O3/c1-4-31(37)14-15-32(19-23-9-6-5-7-10-23)26(20-31)21-34(3)30(36)27-17-25(12-13-28(27)32)29(35)18-24-11-8-16-33-22(24)2;1-4-31(37)14-15-32(28(20-31)21-33-3,19-24-9-6-5-7-10-24)29-13-12-26(17-27(29)22-35)30(36)18-25-11-8-16-34-23(25)2/h5-13,16-17,26,37H,4,14-15,18-21H2,1-3H3;5-13,16-17,28,33,35,37H,4,14-15,18-22H2,1-3H3/t26-,31+,32-;28-,31+,32-/m00/s1
InChIKeyHKRDAQDNBLLCFA-OEPNBBDHSA-N
XLogP10.27
TPSA152.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.33
LogP ≤ 510.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PF-4308515
CID 44610694
(4bR,6R,7R,8aS)-4b-benzyl-6,7-dihydroxy-N-(2-methyl-3-pyridinyl)-10-oxo-7-phenyl-6,8,8a,9-tetrahydro-5H-phenanthrene-2-carboxamide
CID 177660647
4-[((3,5-Dimethyl-pyridin-2-ylmethyl)-{3-[1-(4-fluoro-phenyl)-1-methyl-ethyl]-pyridin-2-ylmethyl}-amino)-methyl]-3-hydroxymethyl-benzamide
CID 58996930
4-[[(3,5-Dimethyl-2-pyridinyl)methyl-[[3-[2-(4-fluorophenyl)propyl]-2-pyridinyl]methyl]amino]methyl]-3-(hydroxymethyl)benzamide
CID 68886618
(7aR,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(4aS,10aR)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one;(4aS,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-1,2,4,4a,5,6-hexahydrobenzo[d][2]benzazepin-7-one
CID 158956587
(3R,4aR,11bS)-11b-benzyl-3-hydroxy-9-[2-(2-methyl-3-pyridinyl)acetyl]-3-(trifluoromethyl)-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzoxepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 160151287
1-[(4bS,7R,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;2-[(1S,2R,4R)-1-benzyl-2-formyl-4-hydroxy-4-(trifluoromethyl)cyclohexyl]-5-[2-(2-methyl-3-pyridinyl)acetyl]benzaldehyde;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 160278513
3-N-methyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]-3-N-(2,2,2-trifluoroethyl)benzene-1,3-dicarboxamide;3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
CID 160700693
(7aS,9R,11aS)-11a-benzyl-9-hydroxy-3-[2-(2-methyl-3-pyridinyl)acetyl]-9-(trifluoromethyl)-5,7,7a,8,10,11-hexahydrobenzo[d][1]benzazepin-6-one;(2R,4aS,10aS)-4a-benzyl-2-hydroxy-7-[2-(2-methyl-3-pyridinyl)acetyl]-2-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-phenanthren-9-one
CID 160835144
3-(2-cyanophenyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-[4-(hydroxymethyl)phenyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-[2-(trifluoromethyl)phenyl]benzamide
CID 161025112
1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzoxepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[4-[(1S,2R,4R)-1-benzyl-4-hydroxy-2-(hydroxymethyl)-4-(trifluoromethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone
CID 161340690
1-[(3R,4aR,11bS)-11b-benzyl-3-hydroxy-6-methyl-3-(trifluoromethyl)-1,2,4,4a,5,7-hexahydrobenzo[d][2]benzazepin-9-yl]-2-(2-methyl-3-pyridinyl)ethanone;1-[(4bS,7R,8aS)-4b-benzyl-7-hydroxy-7-(trifluoromethyl)-5,6,8,8a-tetrahydrophenanthren-2-yl]-2-(2-methyl-3-pyridinyl)ethanone;2-[(1S,2R,4R)-1-benzyl-2-formyl-4-hydroxy-4-(trifluoromethyl)cyclohexyl]-5-[2-(2-methyl-3-pyridinyl)acetyl]benzaldehyde
CID 161502878

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The IUPAC name of (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone (CID 158507802) is (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The canonical SMILES for (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone is CC[C@@]1(O)CC[C@@](Cc2ccccc2)(c2ccc(C(=O)Cc3cccnc3C)cc2CO)[C@H](CNC)C1.CC[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)Cc4cccnc4C)cc3C(=O)N(C)C[C@@H]2C1.
What is the InChIKey of (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
The InChIKey is HKRDAQDNBLLCFA-OEPNBBDHSA-N. The full InChI is InChI=1S/C32H36N2O3.C32H40N2O3/c1-4-31(37)14-15-32(19-23-9-6-5-7-10-23)26(20-31)21-34(3)30(36)27-17-25(12-13-28(27)32)29(35)18-24-11-8-16-33-22(24)2;1-4-31(37)14-15-32(28(20-31)21-33-3,19-24-9-6-5-7-10-24)29-13-12-26(17-27(29)22-35)30(36)18-25-11-8-16-34-23(25)2/h5-13,16-17,26,37H,4,14-15,18-21H2,1-3H3;5-13,16-17,28,33,35,37H,4,14-15,18-22H2,1-3H3/t26-,31+,32-;28-,31+,32-/m00/s1.
What are the key properties of (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone?
(3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone has a molecular weight of 997.33 g/mol, XLogP of 10.27, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,11bS)-11b-benzyl-3-ethyl-3-hydroxy-6-methyl-9-[2-(2-methyl-3-pyridinyl)acetyl]-2,4,4a,5-tetrahydro-1H-benzo[d][2]benzazepin-7-one;1-[4-[(1S,2R,4R)-1-benzyl-4-ethyl-4-hydroxy-2-(methylaminomethyl)cyclohexyl]-3-(hydroxymethyl)phenyl]-2-(2-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 158507802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).