3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C22H30N2O2 — CID 139367877

IUPAC3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(C1CC3CC3C1)C2
InChIInChI=1S/C22H30N2O2/c1-26-22(17-5-2-4-14(9-17)21(23)25)18-6-3-7-19(22)13-24(12-18)20-10-15-8-16(15)11-20/h2,4-5,9,15-16,18-20H,3,6-8,10-13H2,1H3,(H2,23,25)/t15?,16?,18-,19+,20?,22?
InChIKeyACYSJJLGQIICJR-HEAIQUHXSA-N
MW354.49 g/mol
LogP3.16
Rot. Bonds4

About 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139367877) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139367877
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(C1CC3CC3C1)C2
InChIInChI=1S/C22H30N2O2/c1-26-22(17-5-2-4-14(9-17)21(23)25)18-6-3-7-19(22)13-24(12-18)20-10-15-8-16(15)11-20/h2,4-5,9,15-16,18-20H,3,6-8,10-13H2,1H3,(H2,23,25)/t15?,16?,18-,19+,20?,22?
InChIKeyACYSJJLGQIICJR-HEAIQUHXSA-N
XLogP3.16
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide with MolForge

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Related Compounds

3-[3-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383276
3-[3-(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139387563
3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367954
3-[(1S,5R)-9-methoxy-3-(oxan-3-yl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367957
3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 158427524
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
3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874
3-(9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl)benzamide
CID 139383396
3-[9-methoxy-3-[[(3R,6R)-3-tricyclo[3.1.0.02,6]hexanyl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139387389
3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139368226
3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367864
3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139367877) is 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN(C1CC3CC3C1)C2.
What is the InChIKey of 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is ACYSJJLGQIICJR-HEAIQUHXSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-26-22(17-5-2-4-14(9-17)21(23)25)18-6-3-7-19(22)13-24(12-18)20-10-15-8-16(15)11-20/h2,4-5,9,15-16,18-20H,3,6-8,10-13H2,1H3,(H2,23,25)/t15?,16?,18-,19+,20?,22?.
What are the key properties of 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 354.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-(3-bicyclo[3.1.0]hexanyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139367877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).