[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone

C20H30N2O3 — CID 172657248

IUPAC[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
SMILESCCCOc1ccccc1C(=O)N1C[C@H]2C[C@@H](N(C)C)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H30N2O3/c1-4-9-25-19-8-6-5-7-16(19)20(24)22-12-14-10-17(21(2)3)18(23)11-15(14)13-22/h5-8,14-15,17-18,23H,4,9-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyCVTHNLZFFUWLEP-CYGHRXIMSA-N
MW346.47 g/mol
LogP2.25
Rot. Bonds5

About [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone (PubChem CID 172657248) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
PubChem CID172657248
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
SMILESCCCOc1ccccc1C(=O)N1C[C@H]2C[C@@H](N(C)C)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H30N2O3/c1-4-9-25-19-8-6-5-7-16(19)20(24)22-12-14-10-17(21(2)3)18(23)11-15(14)13-22/h5-8,14-15,17-18,23H,4,9-13H2,1-3H3/t14-,15+,17-,18-/m1/s1
InChIKeyCVTHNLZFFUWLEP-CYGHRXIMSA-N
XLogP2.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(2-phenylethoxy)phenyl]methanone
CID 172655427
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-2-methylphenyl)methanone;formic acid
CID 172910668
[(3aR,5R,6R,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 133114354
[3-(3-methoxyphenoxy)azetidin-1-yl]-(2-propoxyphenyl)methanone
CID 70729315
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 172666125
N-cyclopropyl-1-(2-propoxybenzoyl)azetidine-3-sulfonamide
CID 166348882
[4-(2-pentoxybenzoyl)piperazin-1-yl]-(2-pentoxyphenyl)methanone
CID 4947734
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 172673778
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
(3-ethoxyazetidin-1-yl)-(2-methoxyphenyl)methanone
CID 123539708
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
CID 133126045
2-cyclopropyl-1-(2-propoxyphenyl)ethanone
CID 104659396

Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone?
The IUPAC name of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone (CID 172657248) is [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone.
What is the SMILES notation for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone?
The canonical SMILES for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone is CCCOc1ccccc1C(=O)N1C[C@H]2C[C@@H](N(C)C)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone?
The InChIKey is CVTHNLZFFUWLEP-CYGHRXIMSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-9-25-19-8-6-5-7-16(19)20(24)22-12-14-10-17(21(2)3)18(23)11-15(14)13-22/h5-8,14-15,17-18,23H,4,9-13H2,1-3H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone?
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone has a molecular weight of 346.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone is sourced from PubChem (CID 172657248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).