3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C21H30N4O3 — CID 139367992

IUPAC3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCN1CCNC1=O)C2
InChIInChI=1S/C21H30N4O3/c1-28-21(16-5-2-4-15(12-16)19(22)26)17-6-3-7-18(21)14-24(13-17)10-11-25-9-8-23-20(25)27/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,22,26)(H,23,27)/t17-,18+,21?
InChIKeyTZMGYNGBWDNOBT-HTZLVSCSSA-N
MW386.50 g/mol
LogP1.38
Rot. Bonds6

About 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139367992) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139367992
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCN1CCNC1=O)C2
InChIInChI=1S/C21H30N4O3/c1-28-21(16-5-2-4-15(12-16)19(22)26)17-6-3-7-18(21)14-24(13-17)10-11-25-9-8-23-20(25)27/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,22,26)(H,23,27)/t17-,18+,21?
InChIKeyTZMGYNGBWDNOBT-HTZLVSCSSA-N
XLogP1.38
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-((1R,5S,9r)-3-((1-fluorocyclopropyl)methyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139383186
3-((1R,5S,9r)-3-(3-fluoropropyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139383278
3-[3-(3,3-Difluoropropyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383292
3-((1R,5S,9r)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139387223
Synthesis of (1R,5S,9r)-9-(3-iodophenyl)-3-methyl-9-(2,2,2-trifluoroethoxy)-3-azabicyclo[3.3.1]nonane
CID 139383512
Synthesis of 2-fluoro-3-((1R,5S,9r)-9-methoxy-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl)phenyl trifluoromethanesulfonate
CID 139383548
Synthesis of (1R,5S,9r)-3-(cyclopropylmethyl)-9-ethoxy-9-(3-iodophenyl)-3-azabicyclo[3.3.1]nonane
CID 139383175
Synthesis of 1-((tetrahydro-2H-pyran-2-yl)oxy)cyclopropanecarboxylic acid
CID 139383180
Synthesis of 3-((1R,5S,9r)-3-cyclobutyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139383182
3-((1R,5S,9r)-9-methoxy-3-propyl-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139383193
3-((1R,5S,9r)-3-isopropyl-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139383202
Synthesis of 3-((1R,5S,9r)-3-(2-(2,5-dioxopyrrolidin-1-yl)ethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide hydrochloride
CID 139383219

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139367992) is 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(CCN1CCNC1=O)C2.
What is the InChIKey of 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is TZMGYNGBWDNOBT-HTZLVSCSSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-28-21(16-5-2-4-15(12-16)19(22)26)17-6-3-7-18(21)14-24(13-17)10-11-25-9-8-23-20(25)27/h2,4-5,12,17-18H,3,6-11,13-14H2,1H3,(H2,22,26)(H,23,27)/t17-,18+,21?.
What are the key properties of 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 386.50 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139367992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).