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

C25H31N3O2 — CID 92589967

IUPAC(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCn1cc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2ccccn2)c2cc(OC)ccc21
InChIInChI=1S/C25H31N3O2/c1-3-28-15-18(22-13-21(30-2)10-11-23(22)28)14-27-16-19-7-6-8-20(17-27)25(19,29)24-9-4-5-12-26-24/h4-5,9-13,15,19-20,29H,3,6-8,14,16-17H2,1-2H3/t19-,20+,25?
InChIKeyISZGZLYUQCUXPA-WPUZRXDDSA-N
MW405.54 g/mol
LogP4.18
Rot. Bonds5

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

(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (PubChem CID 92589967) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.

Molecular Properties

Compound Name(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
PubChem CID92589967
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
SMILESCCn1cc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2ccccn2)c2cc(OC)ccc21
InChIInChI=1S/C25H31N3O2/c1-3-28-15-18(22-13-21(30-2)10-11-23(22)28)14-27-16-19-7-6-8-20(17-27)25(19,29)24-9-4-5-12-26-24/h4-5,9-13,15,19-20,29H,3,6-8,14,16-17H2,1-2H3/t19-,20+,25?
InChIKeyISZGZLYUQCUXPA-WPUZRXDDSA-N
XLogP4.18
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[(2,4-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216425
(1S,5S)-3-[(2,3-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063956
(1S,5S)-3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064040
3-[[3-(3-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216463
3-[(2,6-dimethoxyphenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216424
[(3S)-1-[(1-ethyl-5-methoxyindol-3-yl)methyl]pyrrolidin-3-yl]methanol
CID 92589969
3-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 110216448
azepan-1-yl-[1-[(1-ethyl-5-methoxyindol-3-yl)methyl]piperidin-4-yl]methanone
CID 53117764
(1S,5S)-3-[(2,4-dimethoxyphenyl)methyl]-9-(3-methyl-2-pyridinyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064046
(1S,5S)-3-[[4-(2-methoxyphenyl)phenyl]methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98064038
(1S,5S)-3-[(2-propan-2-ylpyrimidin-5-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063996
(1R,5R)-3-[(3,4-difluorophenyl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol
CID 98063962

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The IUPAC name of (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol (CID 92589967) is (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol.
What is the SMILES notation for (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The canonical SMILES for (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is CCn1cc(CN2C[C@H]3CCC[C@@H](C2)C3(O)c2ccccn2)c2cc(OC)ccc21.
What is the InChIKey of (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
The InChIKey is ISZGZLYUQCUXPA-WPUZRXDDSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-3-28-15-18(22-13-21(30-2)10-11-23(22)28)14-27-16-19-7-6-8-20(17-27)25(19,29)24-9-4-5-12-26-24/h4-5,9-13,15,19-20,29H,3,6-8,14,16-17H2,1-2H3/t19-,20+,25?.
What are the key properties of (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol?
(1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol has a molecular weight of 405.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(1-ethyl-5-methoxyindol-3-yl)methyl]-9-pyridin-2-yl-3-azabicyclo[3.3.1]nonan-9-ol is sourced from PubChem (CID 92589967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).