(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one

C27H36N2O3 — CID 22872288

IUPAC(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one
SMILESCOc1ccccc1[C@]1(O)C[C@H](C)C[C@H]2CN(C(=O)[C@@H](C)c3ccccc3N(C)C)C[C@H]21
InChIInChI=1S/C27H36N2O3/c1-18-14-20-16-29(26(30)19(2)21-10-6-8-12-24(21)28(3)4)17-23(20)27(31,15-18)22-11-7-9-13-25(22)32-5/h6-13,18-20,23,31H,14-17H2,1-5H3/t18-,19+,20+,23-,27-/m1/s1
InChIKeyCELBTCNXLCMISL-IVOIZHHCSA-N
MW436.60 g/mol
LogP4.26
Rot. Bonds5

About (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one

(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one (PubChem CID 22872288) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one
PubChem CID22872288
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one
SMILESCOc1ccccc1[C@]1(O)C[C@H](C)C[C@H]2CN(C(=O)[C@@H](C)c3ccccc3N(C)C)C[C@H]21
InChIInChI=1S/C27H36N2O3/c1-18-14-20-16-29(26(30)19(2)21-10-6-8-12-24(21)28(3)4)17-23(20)27(31,15-18)22-11-7-9-13-25(22)32-5/h6-13,18-20,23,31H,14-17H2,1-5H3/t18-,19+,20+,23-,27-/m1/s1
InChIKeyCELBTCNXLCMISL-IVOIZHHCSA-N
XLogP4.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one?
The IUPAC name of (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one (CID 22872288) is (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one.
What is the SMILES notation for (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one?
The canonical SMILES for (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one is COc1ccccc1[C@]1(O)C[C@H](C)C[C@H]2CN(C(=O)[C@@H](C)c3ccccc3N(C)C)C[C@H]21.
What is the InChIKey of (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one?
The InChIKey is CELBTCNXLCMISL-IVOIZHHCSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-18-14-20-16-29(26(30)19(2)21-10-6-8-12-24(21)28(3)4)17-23(20)27(31,15-18)22-11-7-9-13-25(22)32-5/h6-13,18-20,23,31H,14-17H2,1-5H3/t18-,19+,20+,23-,27-/m1/s1.
What are the key properties of (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one?
(2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one has a molecular weight of 436.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,5R,7S,7aS)-7-hydroxy-7-(2-methoxyphenyl)-5-methyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(dimethylamino)phenyl]propan-1-one is sourced from PubChem (CID 22872288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).