(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

C26H34N2O2 — CID 98064106

IUPAC(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1cc2c(cc1CN1C[C@@H]3CCC[C@@H](C1)C3(O)c1ccc(C)cn1)CCC2
InChIInChI=1S/C26H34N2O2/c1-3-30-24-13-20-7-4-6-19(20)12-21(24)15-28-16-22-8-5-9-23(17-28)26(22,29)25-11-10-18(2)14-27-25/h10-14,22-23,29H,3-9,15-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyKQBNTHTZUCUHNR-GOTSBHOMSA-N
MW406.57 g/mol
LogP4.40
Rot. Bonds5

About (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol

(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 98064106) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID98064106
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCOc1cc2c(cc1CN1C[C@@H]3CCC[C@@H](C1)C3(O)c1ccc(C)cn1)CCC2
InChIInChI=1S/C26H34N2O2/c1-3-30-24-13-20-7-4-6-19(20)12-21(24)15-28-16-22-8-5-9-23(17-28)26(22,29)25-11-10-18(2)14-27-25/h10-14,22-23,29H,3-9,15-17H2,1-2H3/t22-,23-/m0/s1
InChIKeyKQBNTHTZUCUHNR-GOTSBHOMSA-N
XLogP4.40
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol (CID 98064106) is (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is CCOc1cc2c(cc1CN1C[C@@H]3CCC[C@@H](C1)C3(O)c1ccc(C)cn1)CCC2.
What is the InChIKey of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is KQBNTHTZUCUHNR-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-3-30-24-13-20-7-4-6-19(20)12-21(24)15-28-16-22-8-5-9-23(17-28)26(22,29)25-11-10-18(2)14-27-25/h10-14,22-23,29H,3-9,15-17H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol?
(1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 406.57 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-9-(5-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 98064106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).