[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate

C24H27NO2 — CID 6975073

IUPAC[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate
SMILESO=C(OC1[C@H]2CC[C@@H]1[C@H]1CN(CCc3ccccc3)C[C@@H]12)c1ccccc1
InChIInChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/t19-,20+,21-,22-,23?/m1/s1
InChIKeyMWVAYBRVMWOVBX-HOJNNBGMSA-N
MW361.48 g/mol
LogP4.04
Rot. Bonds5

About [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate

[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate (PubChem CID 6975073) has the molecular formula C24H27NO2 and a molecular weight of 361.48 g/mol. Its IUPAC name is [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate
PubChem CID6975073
Molecular FormulaC24H27NO2
Molecular Weight361.48 g/mol
Exact Mass361.20
IUPAC Name[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate
SMILESO=C(OC1[C@H]2CC[C@@H]1[C@H]1CN(CCc3ccccc3)C[C@@H]12)c1ccccc1
InChIInChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/t19-,20+,21-,22-,23?/m1/s1
InChIKeyMWVAYBRVMWOVBX-HOJNNBGMSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2R,6R,7S)-4-(2-phenylethyl)-4-azoniatricyclo[5.2.1.02,6]decan-10-yl] benzoate
CID 11895647
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CID 155286615
(14-benzoyloxy-13-tricyclo[6.4.2.02,7]tetradecanyl) benzoate
CID 174194512
1-(2-phenylethyl)piperidine-3,4-dicarboxylic acid
CID 115918716
(3-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonan-9-yl) benzoate
CID 14368022
N-[(3S,4R)-4-cyclopropyl-1-(2-phenylethyl)pyrrolidin-3-yl]-3-hydroxypropanamide
CID 133138745
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl] benzoate;hydrochloride
CID 3077580
3-(2-phenylethyl)-6-oxa-3-azabicyclo[3.1.0]hexane
CID 54116015
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
phenyl-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72887420

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
The IUPAC name of [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate (CID 6975073) is [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate.
What is the SMILES notation for [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
The canonical SMILES for [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate is O=C(OC1[C@H]2CC[C@@H]1[C@H]1CN(CCc3ccccc3)C[C@@H]12)c1ccccc1.
What is the InChIKey of [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
The InChIKey is MWVAYBRVMWOVBX-HOJNNBGMSA-N. The full InChI is InChI=1S/C24H27NO2/c26-24(18-9-5-2-6-10-18)27-23-19-11-12-20(23)22-16-25(15-21(19)22)14-13-17-7-3-1-4-8-17/h1-10,19-23H,11-16H2/t19-,20+,21-,22-,23?/m1/s1.
What are the key properties of [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate?
[(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate has a molecular weight of 361.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,7R)-4-(2-phenylethyl)-4-azatricyclo[5.2.1.02,6]decan-10-yl] benzoate is sourced from PubChem (CID 6975073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).