[(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

C18H27N3O5 — CID 172913168

IUPAC[(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
SMILESCOc1cc(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)ccn1.O=CO
InChIInChI=1S/C17H25N3O3.CH2O2/c1-19(2)14-6-12-9-20(10-13(12)7-15(14)21)17(22)11-4-5-18-16(8-11)23-3;2-1-3/h4-5,8,12-15,21H,6-7,9-10H2,1-3H3;1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1
InChIKeyPCJBQXHHCQQQCK-XKKAXVAMSA-N
MW365.43 g/mol
LogP0.56
Rot. Bonds3

About [(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

[(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 (PubChem CID 172913168) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 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-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)methanone;formic acid
PubChem CID172913168
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name[(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
SMILESCOc1cc(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)ccn1.O=CO
InChIInChI=1S/C17H25N3O3.CH2O2/c1-19(2)14-6-12-9-20(10-13(12)7-15(14)21)17(22)11-4-5-18-16(8-11)23-3;2-1-3/h4-5,8,12-15,21H,6-7,9-10H2,1-3H3;1H,(H,2,3)/t12-,13+,14-,15-;/m1./s1
InChIKeyPCJBQXHHCQQQCK-XKKAXVAMSA-N
XLogP0.56
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-(2-methoxy-4-pyridinyl)methanone;formic acid with MolForge

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Related Compounds

[(3S,4R)-3-(dimethylamino)-4-propan-2-ylpyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919853
[(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
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 129492955
[(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]-[4-(trifluoromethyl)-3-pyridinyl]methanone;formic acid
CID 172910814
(3-hydroxypiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200431
1-(2-methoxypyridine-4-carbonyl)piperidine-4-carboxamide
CID 84580487
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
4-[3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidine-1-carbonyl]-2-methoxypyridine
CID 156606755
(4-aminopiperidin-1-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121200428
[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72919288
[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-(2-methoxy-4-pyridinyl)methanone
CID 72870237

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-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)methanone;formic acid (CID 172913168) is [(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.
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-methoxy-4-pyridinyl)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]-(2-methoxy-4-pyridinyl)methanone;formic acid is COc1cc(C(=O)N2C[C@H]3C[C@@H](N(C)C)[C@H](O)C[C@H]3C2)ccn1.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]-(2-methoxy-4-pyridinyl)methanone;formic acid?
The InChIKey is PCJBQXHHCQQQCK-XKKAXVAMSA-N. The full InChI is InChI=1S/C17H25N3O3.CH2O2/c1-19(2)14-6-12-9-20(10-13(12)7-15(14)21)17(22)11-4-5-18-16(8-11)23-3;2-1-3/h4-5,8,12-15,21H,6-7,9-10H2,1-3H3;1H,(H,2,3)/t12-,13+,14-,15-;/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-methoxy-4-pyridinyl)methanone;formic acid?
[(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 has a molecular weight of 365.43 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-methoxy-4-pyridinyl)methanone;formic acid is sourced from PubChem (CID 172913168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).