[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone

C23H28N2O2 — CID 162632603

IUPAC[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3c(-c4ccccc4)ccnc3C)C[C@H]21
InChIInChI=1S/C23H28N2O2/c1-3-23(27)12-7-10-18-14-25(15-20(18)23)22(26)21-16(2)24-13-11-19(21)17-8-5-4-6-9-17/h4-6,8-9,11,13,18,20,27H,3,7,10,12,14-15H2,1-2H3/t18-,20+,23-/m0/s1
InChIKeyPJXJAOMBSFCRNZ-NOXFTYBFSA-N
MW364.49 g/mol
LogP4.07
Rot. Bonds3

About [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone

[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone (PubChem CID 162632603) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
PubChem CID162632603
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
SMILESCC[C@]1(O)CCC[C@H]2CN(C(=O)c3c(-c4ccccc4)ccnc3C)C[C@H]21
InChIInChI=1S/C23H28N2O2/c1-3-23(27)12-7-10-18-14-25(15-20(18)23)22(26)21-16(2)24-13-11-19(21)17-8-5-4-6-9-17/h4-6,8-9,11,13,18,20,27H,3,7,10,12,14-15H2,1-2H3/t18-,20+,23-/m0/s1
InChIKeyPJXJAOMBSFCRNZ-NOXFTYBFSA-N
XLogP4.07
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The IUPAC name of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone (CID 162632603) is [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone.
What is the SMILES notation for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The canonical SMILES for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone is CC[C@]1(O)CCC[C@H]2CN(C(=O)c3c(-c4ccccc4)ccnc3C)C[C@H]21.
What is the InChIKey of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
The InChIKey is PJXJAOMBSFCRNZ-NOXFTYBFSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-3-23(27)12-7-10-18-14-25(15-20(18)23)22(26)21-16(2)24-13-11-19(21)17-8-5-4-6-9-17/h4-6,8-9,11,13,18,20,27H,3,7,10,12,14-15H2,1-2H3/t18-,20+,23-/m0/s1.
What are the key properties of [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone?
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone is sourced from PubChem (CID 162632603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).