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

C21H28Cl2N4O2 — CID 139368077

IUPAC4-[(1R,5S)-9-methoxy-3-(pyridin-3-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(Cc1cccnc1)C2.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-27-21(16-7-9-24-19(10-16)20(22)26)17-5-2-6-18(21)14-25(13-17)12-15-4-3-8-23-11-15;;/h3-4,7-11,17-18H,2,5-6,12-14H2,1H3,(H2,22,26);2*1H/t17-,18+,21?;;
InChIKeyOMYDHJRQMPYNCJ-TUWDBEAYSA-N
MW439.39 g/mol
LogP3.19
Rot. Bonds5

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

4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride (PubChem CID 139368077) 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-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride
PubChem CID139368077
Molecular FormulaC21H28Cl2N4O2
Molecular Weight439.39 g/mol
Exact Mass438.16
IUPAC Name4-[(1R,5S)-9-methoxy-3-(pyridin-3-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(Cc1cccnc1)C2.Cl.Cl
InChIInChI=1S/C21H26N4O2.2ClH/c1-27-21(16-7-9-24-19(10-16)20(22)26)17-5-2-6-18(21)14-25(13-17)12-15-4-3-8-23-11-15;;/h3-4,7-11,17-18H,2,5-6,12-14H2,1H3,(H2,22,26);2*1H/t17-,18+,21?;;
InChIKeyOMYDHJRQMPYNCJ-TUWDBEAYSA-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-[(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-[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
bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride
CID 162106098
4-[(1S,5R)-3-(3,3-difluorocyclobutyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 139368018
4-[3-(4,4-difluorocyclohexyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 139383253
4-[3-(4-fluorooxan-4-yl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 154622942
4-[(1S,5R)-9-methoxy-3-(oxan-3-yl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 139367983
3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 154622940
3-benzyl-9-(2-isocyano-4-pyridinyl)-9-methoxy-3-azabicyclo[3.3.1]nonane;4-(3-benzyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carbonitrile
CID 157456551

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
The IUPAC name of 4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride (CID 139368077) is 4-[(1R,5S)-9-methoxy-3-(pyridin-3-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-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
The canonical SMILES for 4-[(1R,5S)-9-methoxy-3-(pyridin-3-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(Cc1cccnc1)C2.Cl.Cl.
What is the InChIKey of 4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
The InChIKey is OMYDHJRQMPYNCJ-TUWDBEAYSA-N. The full InChI is InChI=1S/C21H26N4O2.2ClH/c1-27-21(16-7-9-24-19(10-16)20(22)26)17-5-2-6-18(21)14-25(13-17)12-15-4-3-8-23-11-15;;/h3-4,7-11,17-18H,2,5-6,12-14H2,1H3,(H2,22,26);2*1H/t17-,18+,21?;;.
What are the key properties of 4-[(1R,5S)-9-methoxy-3-(pyridin-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride?
4-[(1R,5S)-9-methoxy-3-(pyridin-3-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-3-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 139368077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).