(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone

C23H26N2O2 — CID 139301949

IUPAC(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
SMILESCOc1ccc2c(c1)C(C(=O)N1CC3CCC1CN3c1ccccc1)CC2
InChIInChI=1S/C23H26N2O2/c1-27-20-11-7-16-8-12-21(22(16)13-20)23(26)25-15-18-9-10-19(25)14-24(18)17-5-3-2-4-6-17/h2-7,11,13,18-19,21H,8-10,12,14-15H2,1H3
InChIKeyLWJFXGZRRLIJFZ-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.60
Rot. Bonds3

About (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone

(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone (PubChem CID 139301949) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone.

Molecular Properties

Compound Name(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
PubChem CID139301949
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
SMILESCOc1ccc2c(c1)C(C(=O)N1CC3CCC1CN3c1ccccc1)CC2
InChIInChI=1S/C23H26N2O2/c1-27-20-11-7-16-8-12-21(22(16)13-20)23(26)25-15-18-9-10-19(25)14-24(18)17-5-3-2-4-6-17/h2-7,11,13,18-19,21H,8-10,12,14-15H2,1H3
InChIKeyLWJFXGZRRLIJFZ-UHFFFAOYSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
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
ethane;6-methoxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 142283526
(2R,3S)-3-hydroxy-1-[(1S)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-2-methylbutan-1-one
CID 102574394
1-(6-methoxy-2,3-dihydro-1H-inden-1-yl)azetidine-3-carboxylic acid
CID 79368867
(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
[(1R)-6-methoxy-2,3-dihydro-1H-inden-1-yl]-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124890168
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
2,3-dihydro-1H-inden-1-yl-(4-methoxyphenyl)methanone
CID 12045348
1-(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)-2,3-dihydroindole-6-carbonitrile
CID 136536362
4-[[(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]methyl]benzoic acid
CID 138054713
1-(2,3-dihydro-1H-inden-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 65446449

Frequently Asked Questions

What is the IUPAC name of (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
The IUPAC name of (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone (CID 139301949) is (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone.
What is the SMILES notation for (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
The canonical SMILES for (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone is COc1ccc2c(c1)C(C(=O)N1CC3CCC1CN3c1ccccc1)CC2.
What is the InChIKey of (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
The InChIKey is LWJFXGZRRLIJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-27-20-11-7-16-8-12-21(22(16)13-20)23(26)25-15-18-9-10-19(25)14-24(18)17-5-3-2-4-6-17/h2-7,11,13,18-19,21H,8-10,12,14-15H2,1H3.
What are the key properties of (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone?
(6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone has a molecular weight of 362.47 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2,3-dihydro-1H-inden-1-yl)-(5-phenyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone is sourced from PubChem (CID 139301949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).