(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

C24H28N2O2 — CID 98063901

IUPAC(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCc1oc2ccccc2c1CN1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1
InChIInChI=1S/C24H28N2O2/c1-2-22-21(20-10-3-4-11-23(20)28-22)16-26-14-18-7-5-8-19(15-26)24(18,27)17-9-6-12-25-13-17/h3-4,6,9-13,18-19,27H,2,5,7-8,14-16H2,1H3/t18-,19-/m0/s1
InChIKeyLPPVBSRKOXCTQO-OALUTQOASA-N
MW376.50 g/mol
LogP4.51
Rot. Bonds4

About (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98063901) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98063901
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCc1oc2ccccc2c1CN1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1
InChIInChI=1S/C24H28N2O2/c1-2-22-21(20-10-3-4-11-23(20)28-22)16-26-14-18-7-5-8-19(15-26)24(18,27)17-9-6-12-25-13-17/h3-4,6,9-13,18-19,27H,2,5,7-8,14-16H2,1H3/t18-,19-/m0/s1
InChIKeyLPPVBSRKOXCTQO-OALUTQOASA-N
XLogP4.51
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 98063901) is (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is CCc1oc2ccccc2c1CN1C[C@@H]2CCC[C@@H](C1)C2(O)c1cccnc1.
What is the InChIKey of (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is LPPVBSRKOXCTQO-OALUTQOASA-N. The full InChI is InChI=1S/C24H28N2O2/c1-2-22-21(20-10-3-4-11-23(20)28-22)16-26-14-18-7-5-8-19(15-26)24(18,27)17-9-6-12-25-13-17/h3-4,6,9-13,18-19,27H,2,5,7-8,14-16H2,1H3/t18-,19-/m0/s1.
What are the key properties of (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 376.50 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(2-ethyl-1-benzofuran-3-yl)methyl]-9-pyridin-3-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98063901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).