[(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

C23H34N2O — CID 165427169

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
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C1CCN(c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C23H34N2O/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/h6-7,14,19,21-22,26H,2-5,8-13,15-16H2,1H3/t21-,22+,23-/m1/s1
InChIKeyOERSGZRCHADWLI-XPWALMASSA-N
MW354.54 g/mol
LogP3.77
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

[(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 (PubChem CID 165427169) has the molecular formula C23H34N2O and a molecular weight of 354.54 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.

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
PubChem CID165427169
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
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
SMILESCC[C@]1(CO)C[C@H]2CC[C@@H]1N2C1CCN(c2ccc3c(c2)CCC3)CC1
InChIInChI=1S/C23H34N2O/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/h6-7,14,19,21-22,26H,2-5,8-13,15-16H2,1H3/t21-,22+,23-/m1/s1
InChIKeyOERSGZRCHADWLI-XPWALMASSA-N
XLogP3.77
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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 with MolForge

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Related Compounds

2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-isopropyl-2-piperazinyl}ethanol
CID 45232102
[4-Benzyl-1'-(2,3-dimethylphenyl)-1,4'-bipiperidin-4-yl]methanol
CID 42532165
2-[4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol
CID 45206280
1-Ethylcuran-17-ol
CID 578545
1-(4-tert-butylphenyl)-2-methylpyrrolidine;5-(2-methylpyrrolidin-1-yl)-2,3-dihydro-1H-inden-1-ol
CID 91081494
[1-(3-Spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylpropyl)-2,3-dihydroindol-2-yl]methanol
CID 142197674
[(1R,9S,10R,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 22216209
[(1R,9S,10S,11S,12S,17S)-8,12-diethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 22216210
2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 28634783
2-[(2S)-4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 29257681
2-[4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-(3-phenylpropyl)-2-piperazinyl]ethanol
CID 45246581
2-{1-(cyclohexylmethyl)-4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-2-piperazinyl}ethanol
CID 45246874

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?
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 (CID 165427169) 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.
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?
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 is CC[C@]1(CO)C[C@H]2CC[C@@H]1N2C1CCN(c2ccc3c(c2)CCC3)CC1.
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?
The InChIKey is OERSGZRCHADWLI-XPWALMASSA-N. The full InChI is InChI=1S/C23H34N2O/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/h6-7,14,19,21-22,26H,2-5,8-13,15-16H2,1H3/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?
[(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 has a molecular weight of 354.54 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 165427169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).