4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride

C21H28Cl2N4O2 — CID 139368237

IUPAC4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(Cc1ccccn1)C2.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-27-21(15-8-10-24-19(11-15)20(22)26)16-5-4-6-17(21)13-25(12-16)14-18-7-2-3-9-23-18;;/h2-3,7-11,16-17H,4-6,12-14H2,1H3,(H2,22,26);2*1H/t16-,17+,21?;;
InChIKeyCLNYMDMFHVGOBJ-RMLLBBFRSA-N
MW439.39 g/mol
LogP3.19
Rot. Bonds5

About 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride

4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride (PubChem CID 139368237) has the molecular formula C21H28Cl2N4O2 and a molecular weight of 439.39 g/mol. Its IUPAC name is 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride
PubChem CID139368237
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride
SMILESCOC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(Cc1ccccn1)C2.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-27-21(15-8-10-24-19(11-15)20(22)26)16-5-4-6-17(21)13-25(12-16)14-18-7-2-3-9-23-18;;/h2-3,7-11,16-17H,4-6,12-14H2,1H3,(H2,22,26);2*1H/t16-,17+,21?;;
InChIKeyCLNYMDMFHVGOBJ-RMLLBBFRSA-N
XLogP3.19
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 162311821
4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride
CID 139368077
4-[(1R,5S)-3-(1H-imidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139368147
4-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 161432786
4-[(1S,5R)-9-methoxy-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139368043
4-[(1R,5S)-3-tert-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139368244
4-[(1R,5S)-9-methoxy-3-[[(2R)-oxolan-2-yl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139367887
4-[9-methoxy-3-[[(2S)-oxan-2-yl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 159706606
4-[9-methoxy-3-[(6-oxopiperidin-2-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 155295648
4-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 161190455
4-(9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carboxamide
CID 139383453
bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride
CID 162106098

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride (CID 139368237) is 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride.
What is the SMILES notation for 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride is COC1(c2ccnc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(Cc1ccccn1)C2.Cl.Cl.
What is the InChIKey of 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
The InChIKey is CLNYMDMFHVGOBJ-RMLLBBFRSA-N. The full InChI is InChI=1S/C21H26N4O2.2ClH/c1-27-21(15-8-10-24-19(11-15)20(22)26)16-5-4-6-17(21)13-25(12-16)14-18-7-2-3-9-23-18;;/h2-3,7-11,16-17H,4-6,12-14H2,1H3,(H2,22,26);2*1H/t16-,17+,21?;;.
What are the key properties of 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride has a molecular weight of 439.39 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-9-methoxy-3-(pyridin-2-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 139368237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).