[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid

C19H24N4O5 — CID 172912824

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid
SMILESCOc1cnccc1C(=O)N1C[C@H]2C[C@@H](n3ccnc3)[C@H](O)C[C@H]2C1.O=CO
InChIInChI=1S/C18H22N4O3.CH2O2/c1-25-17-8-19-3-2-14(17)18(24)22-9-12-6-15(21-5-4-20-11-21)16(23)7-13(12)10-22;2-1-3/h2-5,8,11-13,15-16,23H,6-7,9-10H2,1H3;1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1
InChIKeyMMWMPCQKCVJNBA-FPQFZXIPSA-N
MW388.42 g/mol
LogP1.07
Rot. Bonds3

About [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid

[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid (PubChem CID 172912824) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid
PubChem CID172912824
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid
SMILESCOc1cnccc1C(=O)N1C[C@H]2C[C@@H](n3ccnc3)[C@H](O)C[C@H]2C1.O=CO
InChIInChI=1S/C18H22N4O3.CH2O2/c1-25-17-8-19-3-2-14(17)18(24)22-9-12-6-15(21-5-4-20-11-21)16(23)7-13(12)10-22;2-1-3/h2-5,8,11-13,15-16,23H,6-7,9-10H2,1H3;1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1
InChIKeyMMWMPCQKCVJNBA-FPQFZXIPSA-N
XLogP1.07
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid with MolForge

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Related Compounds

[(3aS,5R,6R,7aR)-5-(2,3-dimethoxyphenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone
CID 176500300
(3,5-dimethylpiperazin-1-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105064090
(3aR,6aR)-5-(2-methoxyethyl)-2-(3-methoxypyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131691317
(3-methoxy-4-pyridinyl)-morpholin-4-ylmethanone
CID 105063802
[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
CID 172671826
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105064486
[(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
4-[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxypyridine-3-carbonitrile
CID 172656636
(3aR,5R,6R,7aS)-6-imidazol-1-yl-2-(7H-purin-6-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912960
[4-(ethylamino)piperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062869
(5-amino-1,3-dihydroisoindol-2-yl)-(3-methoxy-4-pyridinyl)methanone
CID 105063024
[4-(ethylamino)-3-methylpiperidin-1-yl]-(3-methoxy-4-pyridinyl)methanone
CID 105062880

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid (CID 172912824) is [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid is COc1cnccc1C(=O)N1C[C@H]2C[C@@H](n3ccnc3)[C@H](O)C[C@H]2C1.O=CO.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid?
The InChIKey is MMWMPCQKCVJNBA-FPQFZXIPSA-N. The full InChI is InChI=1S/C18H22N4O3.CH2O2/c1-25-17-8-19-3-2-14(17)18(24)22-9-12-6-15(21-5-4-20-11-21)16(23)7-13(12)10-22;2-1-3/h2-5,8,11-13,15-16,23H,6-7,9-10H2,1H3;1H,(H,2,3)/t12-,13+,15-,16-;/m1./s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid?
[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid has a molecular weight of 388.42 g/mol, XLogP of 1.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-methoxy-4-pyridinyl)methanone;formic acid is sourced from PubChem (CID 172912824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).