(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane

C26H33NO2 — CID 169024442

IUPAC(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane
SMILESc1ccc(COC2[C@H](COC3CCC(c4ccccc4)CC3)N[C@@H]3CC[C@H]23)cc1
InChIInChI=1S/C26H33NO2/c1-3-7-19(8-4-1)17-29-26-23-15-16-24(23)27-25(26)18-28-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-10,21-27H,11-18H2/t21?,22?,23-,24+,25-,26?/m0/s1
InChIKeyYHRDPGLBQJWFFB-LXVKIWFTSA-N
MW391.56 g/mol
LogP5.07
Rot. Bonds7

About (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane

(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane (PubChem CID 169024442) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane
PubChem CID169024442
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane
SMILESc1ccc(COC2[C@H](COC3CCC(c4ccccc4)CC3)N[C@@H]3CC[C@H]23)cc1
InChIInChI=1S/C26H33NO2/c1-3-7-19(8-4-1)17-29-26-23-15-16-24(23)27-25(26)18-28-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-10,21-27H,11-18H2/t21?,22?,23-,24+,25-,26?/m0/s1
InChIKeyYHRDPGLBQJWFFB-LXVKIWFTSA-N
XLogP5.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane with MolForge

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Related Compounds

(4-phenylcyclohexyl)oxymethylbenzene
CID 11043723
ethane;2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-amine
CID 154681369
2-methyl-5-[(4-phenylcyclohexyl)oxymethyl]-1-phenylmethoxypyrrolidine
CID 163392057
6,15,24,33-tetrakis(phenylmethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173466945
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
1-benzyl-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-one
CID 164553345
N-[(3S)-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]methanesulfonamide
CID 155054694
benzyl (3S)-3-methyl-2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidine-1-carboxylate
CID 165003395
azane;cyclopentyloxymethylbenzene
CID 69411306
benzene;cyclopropylbenzene
CID 144638417
1-(cyclopentyloxymethyl)-3-cyclopropylbenzene
CID 126674869

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane?
The IUPAC name of (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane (CID 169024442) is (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane.
What is the SMILES notation for (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane?
The canonical SMILES for (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane is c1ccc(COC2[C@H](COC3CCC(c4ccccc4)CC3)N[C@@H]3CC[C@H]23)cc1.
What is the InChIKey of (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane?
The InChIKey is YHRDPGLBQJWFFB-LXVKIWFTSA-N. The full InChI is InChI=1S/C26H33NO2/c1-3-7-19(8-4-1)17-29-26-23-15-16-24(23)27-25(26)18-28-22-13-11-21(12-14-22)20-9-5-2-6-10-20/h1-10,21-27H,11-18H2/t21?,22?,23-,24+,25-,26?/m0/s1.
What are the key properties of (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane?
(1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane has a molecular weight of 391.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-3-[(4-phenylcyclohexyl)oxymethyl]-4-phenylmethoxy-2-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 169024442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).