(1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane

C25H31NO — CID 51002783

IUPAC(1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane
SMILESCOc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIInChI=1S/C25H31NO/c1-27-23-11-5-9-21(16-23)25-12-6-10-22(17-25)26(14-13-25)18-20-15-24(20)19-7-3-2-4-8-19/h2-5,7-9,11,16,20,22,24H,6,10,12-15,17-18H2,1H3/t20-,22-,24+,25+/m0/s1
InChIKeyXEGFEYZYPIXNLU-MMTHZHQFSA-N
MW361.53 g/mol
LogP5.39
Rot. Bonds5

About (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane

(1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane (PubChem CID 51002783) has the molecular formula C25H31NO and a molecular weight of 361.53 g/mol. Its IUPAC name is (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane
PubChem CID51002783
Molecular FormulaC25H31NO
Molecular Weight361.53 g/mol
Exact Mass361.24
IUPAC Name(1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane
SMILESCOc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1
InChIInChI=1S/C25H31NO/c1-27-23-11-5-9-21(16-23)25-12-6-10-22(17-25)26(14-13-25)18-20-15-24(20)19-7-3-2-4-8-19/h2-5,7-9,11,16,20,22,24H,6,10,12-15,17-18H2,1H3/t20-,22-,24+,25+/m0/s1
InChIKeyXEGFEYZYPIXNLU-MMTHZHQFSA-N
XLogP5.39
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane with MolForge

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Related Compounds

[(1S,5R)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonan-2-yl]-[(1R,2S)-2-phenylcyclopropyl]methanone
CID 51002779
(1S,5S)-5-(3-methoxyphenyl)-2-azabicyclo[3.3.1]nonane
CID 125485645
but-1-ene;3-[2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-5-yl]phenol
CID 170752361
(1R,5R)-5-(3-methoxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 10106633
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
7-ethyl-1-(3-methoxyphenyl)-6-methyl-6-azabicyclo[3.2.1]octane;hydrobromide
CID 74070212
3-[2-(2-methylpropyl)-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11312642
1-(3-methoxyphenyl)adamantane
CID 54036220
(1R,5R,9R)-5-(3-methoxyphenyl)-2-(2-phenylethyl)-2-azabicyclo[3.3.1]nonan-9-ol
CID 16756733
3-[6-(cyclopropylmethyl)-6-azabicyclo[3.2.1]octan-1-yl]phenol
CID 3045872
3-[4-fluoro-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]phenol
CID 71257843
4-(methoxymethyl)-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidine
CID 29154047

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane?
The IUPAC name of (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane (CID 51002783) is (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane is COc1cccc([C@@]23CCC[C@@H](C2)N(C[C@@H]2C[C@@H]2c2ccccc2)CC3)c1.
What is the InChIKey of (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane?
The InChIKey is XEGFEYZYPIXNLU-MMTHZHQFSA-N. The full InChI is InChI=1S/C25H31NO/c1-27-23-11-5-9-21(16-23)25-12-6-10-22(17-25)26(14-13-25)18-20-15-24(20)19-7-3-2-4-8-19/h2-5,7-9,11,16,20,22,24H,6,10,12-15,17-18H2,1H3/t20-,22-,24+,25+/m0/s1.
What are the key properties of (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane?
(1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane has a molecular weight of 361.53 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-(3-methoxyphenyl)-2-[[(1R,2S)-2-phenylcyclopropyl]methyl]-2-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 51002783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).