(1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane

C23H28N2O — CID 138696682

IUPAC(1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane
SMILESCOc1ccc2c(c1)[C@H](CN1C[C@@H]3CC[C@H]1CN3c1ccccc1)CC2
InChIInChI=1S/C23H28N2O/c1-26-22-12-9-17-7-8-18(23(17)13-22)14-24-15-21-11-10-20(24)16-25(21)19-5-3-2-4-6-19/h2-6,9,12-13,18,20-21H,7-8,10-11,14-16H2,1H3/t18-,20-,21-/m0/s1
InChIKeyJHSBPALNUPVFNJ-JBACZVJFSA-N
MW348.49 g/mol
LogP4.08
Rot. Bonds4

About (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane

(1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane (PubChem CID 138696682) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane
PubChem CID138696682
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane
SMILESCOc1ccc2c(c1)[C@H](CN1C[C@@H]3CC[C@H]1CN3c1ccccc1)CC2
InChIInChI=1S/C23H28N2O/c1-26-22-12-9-17-7-8-18(23(17)13-22)14-24-15-21-11-10-20(24)16-25(21)19-5-3-2-4-6-19/h2-6,9,12-13,18,20-21H,7-8,10-11,14-16H2,1H3/t18-,20-,21-/m0/s1
InChIKeyJHSBPALNUPVFNJ-JBACZVJFSA-N
XLogP4.08
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane with MolForge

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Launch Full Analysis

Related Compounds

methane;(4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane;molecular hydrogen
CID 142283490
(1R,10R)-11-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-11-azatricyclo[8.2.2.03,8]tetradeca-3,5,7-triene
CID 25019321
(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 139301949
1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-4-phenoxypiperidine
CID 134242961
2-[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]ethanamine
CID 10900371
1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 23044238
N-(2,3-dihydro-1H-inden-1-yl)-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79369352
(1R,2S)-1-benzyl-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-amine
CID 118023139
6-methoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 18627821
ethyl 1-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]piperidine-3-carboxylate;hydrochloride
CID 159114747
1-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 101467069
4-benzyl-9-methoxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline
CID 14039984

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane (CID 138696682) is (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane is COc1ccc2c(c1)[C@H](CN1C[C@@H]3CC[C@H]1CN3c1ccccc1)CC2.
What is the InChIKey of (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is JHSBPALNUPVFNJ-JBACZVJFSA-N. The full InChI is InChI=1S/C23H28N2O/c1-26-22-12-9-17-7-8-18(23(17)13-22)14-24-15-21-11-10-20(24)16-25(21)19-5-3-2-4-6-19/h2-6,9,12-13,18,20-21H,7-8,10-11,14-16H2,1H3/t18-,20-,21-/m0/s1.
What are the key properties of (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane?
(1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 348.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-[[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]methyl]-5-phenyl-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 138696682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).