[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid

C24H36N2O3 — CID 166599730

IUPAC[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C1CCN(c2ccc3c(c2)CCC3)CC1.O=CO
InChIInChI=1S/C23H34N2O.CH2O2/c1-2-23(16-26)15-21-8-9-22(23)25(21)19-10-12-24(13-11-19)20-7-6-17-4-3-5-18(17)14-20;2-1-3/h6-7,14,19,21-22,26H,2-5,8-13,15-16H2,1H3;1H,(H,2,3)/t21-,22+,23-;/m1./s1
InChIKeyOJZMTVLZEFEBJK-HZLAGBECSA-N
MW400.56 g/mol
LogP3.47
Rot. Bonds4

About [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid

[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid (PubChem CID 166599730) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid
PubChem CID166599730
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC Name[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C1CCN(c2ccc3c(c2)CCC3)CC1.O=CO
InChIInChI=1S/C23H34N2O.CH2O2/c1-2-23(16-26)15-21-8-9-22(23)25(21)19-10-12-24(13-11-19)20-7-6-17-4-3-5-18(17)14-20;2-1-3/h6-7,14,19,21-22,26H,2-5,8-13,15-16H2,1H3;1H,(H,2,3)/t21-,22+,23-;/m1./s1
InChIKeyOJZMTVLZEFEBJK-HZLAGBECSA-N
XLogP3.47
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid with MolForge

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Related Compounds

1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-N,N-dimethylpyrrolidin-3-amine;formic acid
CID 154914908
[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165427169

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid?
The IUPAC name of [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid (CID 166599730) is [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid.
What is the SMILES notation for [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid?
The canonical SMILES for [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2C1CCN(c2ccc3c(c2)CCC3)CC1.O=CO.
What is the InChIKey of [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid?
The InChIKey is OJZMTVLZEFEBJK-HZLAGBECSA-N. The full InChI is InChI=1S/C23H34N2O.CH2O2/c1-2-23(16-26)15-21-8-9-22(23)25(21)19-10-12-24(13-11-19)20-7-6-17-4-3-5-18(17)14-20;2-1-3/h6-7,14,19,21-22,26H,2-5,8-13,15-16H2,1H3;1H,(H,2,3)/t21-,22+,23-;/m1./s1.
What are the key properties of [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid?
[(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid has a molecular weight of 400.56 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-7-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-2-ethyl-7-azabicyclo[2.2.1]heptan-2-yl]methanol;formic acid is sourced from PubChem (CID 166599730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).