(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

C23H28N2O2 — CID 91800629

IUPAC(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccccc1C=CCN1C[C@H]2CCC[C@@H](C1)C2(O)c1cccnc1
InChIInChI=1S/C23H28N2O2/c1-27-22-12-3-2-7-18(22)8-6-14-25-16-20-9-4-10-21(17-25)23(20,26)19-11-5-13-24-15-19/h2-3,5-8,11-13,15,20-21,26H,4,9-10,14,16-17H2,1H3/t20-,21+,23?
InChIKeyGPOIPVRAQNIIHX-TYABSZSSSA-N
MW364.49 g/mol
LogP3.72
Rot. Bonds5

About (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 91800629) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID91800629
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCOc1ccccc1C=CCN1C[C@H]2CCC[C@@H](C1)C2(O)c1cccnc1
InChIInChI=1S/C23H28N2O2/c1-27-22-12-3-2-7-18(22)8-6-14-25-16-20-9-4-10-21(17-25)23(20,26)19-11-5-13-24-15-19/h2-3,5-8,11-13,15,20-21,26H,4,9-10,14,16-17H2,1H3/t20-,21+,23?
InChIKeyGPOIPVRAQNIIHX-TYABSZSSSA-N
XLogP3.72
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 91800629) is (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is COc1ccccc1C=CCN1C[C@H]2CCC[C@@H](C1)C2(O)c1cccnc1.
What is the InChIKey of (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is GPOIPVRAQNIIHX-TYABSZSSSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-27-22-12-3-2-7-18(22)8-6-14-25-16-20-9-4-10-21(17-25)23(20,26)19-11-5-13-24-15-19/h2-3,5-8,11-13,15,20-21,26H,4,9-10,14,16-17H2,1H3/t20-,21+,23?.
What are the key properties of (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 364.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[3-(2-methoxyphenyl)prop-2-enyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 91800629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).