bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride

C40H60Cl2N6O6 — CID 162106098

IUPACbis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride
SMILESCOC1CC(N2CC3CCCC(C2)C3(OC)c2ccnc(C(N)=O)c2)C1.COC1CC(N2CC3CCCC(C2)C3(OC)c2ccnc(C(N)=O)c2)C1.Cl.Cl
InChIInChI=1S/2C20H29N3O3.2ClH/c2*1-25-17-9-16(10-17)23-11-14-4-3-5-15(12-23)20(14,26-2)13-6-7-22-18(8-13)19(21)24;;/h2*6-8,14-17H,3-5,9-12H2,1-2H3,(H2,21,24);2*1H
InChIKeyWLOURSGUWMSTPE-UHFFFAOYSA-N
MW791.86 g/mol
LogP4.71
Rot. Bonds10

About bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride

bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride (PubChem CID 162106098) has the molecular formula C40H60Cl2N6O6 and a molecular weight of 791.86 g/mol. Its IUPAC name is bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride.

Molecular Properties

Compound Namebis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride
PubChem CID162106098
Molecular FormulaC40H60Cl2N6O6
Molecular Weight791.86 g/mol
Exact Mass790.40
IUPAC Namebis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride
SMILESCOC1CC(N2CC3CCCC(C2)C3(OC)c2ccnc(C(N)=O)c2)C1.COC1CC(N2CC3CCCC(C2)C3(OC)c2ccnc(C(N)=O)c2)C1.Cl.Cl
InChIInChI=1S/2C20H29N3O3.2ClH/c2*1-25-17-9-16(10-17)23-11-14-4-3-5-15(12-23)20(14,26-2)13-6-7-22-18(8-13)19(21)24;;/h2*6-8,14-17H,3-5,9-12H2,1-2H3,(H2,21,24);2*1H
InChIKeyWLOURSGUWMSTPE-UHFFFAOYSA-N
XLogP4.71
TPSA155.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.86
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[(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-[(1S,5R)-9-methoxy-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139368043
4-[(1S,5R)-9-methoxy-3-(oxan-3-yl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 139367983
4-[9-methoxy-3-(7-oxaspiro[3.5]nonan-2-yl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 158391380
4-[3-(4,4-difluorocyclohexyl)-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]pyridine-2-carboxamide
CID 162574246
4-[(1R,5S)-3-tert-butyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139368244
4-[(1S,5R)-9-methoxy-3-(7-oxaspiro[3.5]nonan-2-yl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 139367967
4-[(1S,5R)-9-methoxy-3-[(2R)-1-methoxypropan-2-yl]-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide;hydrochloride
CID 139368219
4-(9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)pyridine-2-carboxamide
CID 139383453
4-[(1S,5R)-9-methoxy-3-(1-methoxypropan-2-yl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide
CID 139367977

Frequently Asked Questions

What is the IUPAC name of bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride?
The IUPAC name of bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride (CID 162106098) is bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride.
What is the SMILES notation for bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride?
The canonical SMILES for bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride is COC1CC(N2CC3CCCC(C2)C3(OC)c2ccnc(C(N)=O)c2)C1.COC1CC(N2CC3CCCC(C2)C3(OC)c2ccnc(C(N)=O)c2)C1.Cl.Cl.
What is the InChIKey of bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride?
The InChIKey is WLOURSGUWMSTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H29N3O3.2ClH/c2*1-25-17-9-16(10-17)23-11-14-4-3-5-15(12-23)20(14,26-2)13-6-7-22-18(8-13)19(21)24;;/h2*6-8,14-17H,3-5,9-12H2,1-2H3,(H2,21,24);2*1H.
What are the key properties of bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride?
bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride has a molecular weight of 791.86 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[9-methoxy-3-(3-methoxycyclobutyl)-3-azabicyclo[3.3.1]nonan-9-yl]pyridine-2-carboxamide);dihydrochloride is sourced from PubChem (CID 162106098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).