(1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol

C23H31NO2 — CID 10269504

IUPAC(1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol
SMILESCO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIInChI=1S/C23H31NO2/c1-26-22(18-24-16-12-19(22)13-17-24)14-15-23(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2,4-5,8-9,19,21,25H,3,6-7,10-13,16-18H2,1H3/t22-,23-/m1/s1
InChIKeyVBKBVALDNMYEBZ-DHIUTWEWSA-N
MW353.51 g/mol
LogP3.57
Rot. Bonds3

About (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol

(1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol (PubChem CID 10269504) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol
PubChem CID10269504
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name(1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol
SMILESCO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2
InChIInChI=1S/C23H31NO2/c1-26-22(18-24-16-12-19(22)13-17-24)14-15-23(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2,4-5,8-9,19,21,25H,3,6-7,10-13,16-18H2,1H3/t22-,23-/m1/s1
InChIKeyVBKBVALDNMYEBZ-DHIUTWEWSA-N
XLogP3.57
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol?
The IUPAC name of (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol (CID 10269504) is (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol?
The canonical SMILES for (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol is CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCC2)CN2CCC1CC2.
What is the InChIKey of (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol?
The InChIKey is VBKBVALDNMYEBZ-DHIUTWEWSA-N. The full InChI is InChI=1S/C23H31NO2/c1-26-22(18-24-16-12-19(22)13-17-24)14-15-23(25,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2,4-5,8-9,19,21,25H,3,6-7,10-13,16-18H2,1H3/t22-,23-/m1/s1.
What are the key properties of (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol?
(1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol has a molecular weight of 353.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexyl-3-[(3R)-3-methoxy-1-azabicyclo[2.2.2]octan-3-yl]-1-phenylprop-2-yn-1-ol is sourced from PubChem (CID 10269504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).