[(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

C20H30N2O5 — CID 172910668

IUPAC[(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
SMILESCOc1cccc(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)c1C.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-12-15(6-5-7-18(12)24-4)19(23)21-10-13-8-16(20(2)3)17(22)9-14(13)11-21;2-1-3/h5-7,13-14,16-17,22H,8-11H2,1-4H3;1H,(H,2,3)/t13-,14+,16-,17-;/m1./s1
InChIKeyQAXWFZMFXIFRLC-LHWYTNQQSA-N
MW378.47 g/mol
LogP1.48
Rot. Bonds3

About [(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

[(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 (PubChem CID 172910668) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 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]-(3-methoxy-2-methylphenyl)methanone;formic acid.

Molecular Properties

Compound Name[(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
PubChem CID172910668
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name[(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
SMILESCOc1cccc(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)c1C.O=CO
InChIInChI=1S/C19H28N2O3.CH2O2/c1-12-15(6-5-7-18(12)24-4)19(23)21-10-13-8-16(20(2)3)17(22)9-14(13)11-21;2-1-3/h5-7,13-14,16-17,22H,8-11H2,1-4H3;1H,(H,2,3)/t13-,14+,16-,17-;/m1./s1
InChIKeyQAXWFZMFXIFRLC-LHWYTNQQSA-N
XLogP1.48
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(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 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]-(5-fluoro-2-methylphenyl)methanone;formic acid
CID 172911871
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-propoxyphenyl)methanone
CID 172657248
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-4-pyridinyl)methanone;formic acid
CID 172913168
[(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]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid
CID 172910814
[(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
[(3aS,5R,6R,7aR)-5-(dimethylamino)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone;formic acid
CID 172910392
[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82829048
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(2-hydroxy-3-methoxyphenyl)methanone
CID 66210628
[(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
[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-(3-methoxy-2-methylphenyl)methanone
CID 70705185
bis(3-methoxy-2-methylphenyl)methanone
CID 139698462

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]-(3-methoxy-2-methylphenyl)methanone;formic acid?
The IUPAC name of [(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) is [(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.
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]-(3-methoxy-2-methylphenyl)methanone;formic acid?
The canonical SMILES for [(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 is COc1cccc(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)c1C.O=CO.
What is the InChIKey of [(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?
The InChIKey is QAXWFZMFXIFRLC-LHWYTNQQSA-N. The full InChI is InChI=1S/C19H28N2O3.CH2O2/c1-12-15(6-5-7-18(12)24-4)19(23)21-10-13-8-16(20(2)3)17(22)9-14(13)11-21;2-1-3/h5-7,13-14,16-17,22H,8-11H2,1-4H3;1H,(H,2,3)/t13-,14+,16-,17-;/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]-(3-methoxy-2-methylphenyl)methanone;formic acid?
[(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 has a molecular weight of 378.47 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-(3-methoxy-2-methylphenyl)methanone;formic acid is sourced from PubChem (CID 172910668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).