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

C21H30N2O3 — CID 139367954

IUPAC3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN([C@@H]1CCCOC1)C2
InChIInChI=1S/C21H30N2O3/c1-25-21(16-6-2-5-15(11-16)20(22)24)17-7-3-8-18(21)13-23(12-17)19-9-4-10-26-14-19/h2,5-6,11,17-19H,3-4,7-10,12-14H2,1H3,(H2,22,24)/t17-,18+,19-,21?/m1/s1
InChIKeyHBFWYKLLZUTBRH-HQPYMTOTSA-N
MW358.48 g/mol
LogP2.54
Rot. Bonds4

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

3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139367954) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139367954
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN([C@@H]1CCCOC1)C2
InChIInChI=1S/C21H30N2O3/c1-25-21(16-6-2-5-15(11-16)20(22)24)17-7-3-8-18(21)13-23(12-17)19-9-4-10-26-14-19/h2,5-6,11,17-19H,3-4,7-10,12-14H2,1H3,(H2,22,24)/t17-,18+,19-,21?/m1/s1
InChIKeyHBFWYKLLZUTBRH-HQPYMTOTSA-N
XLogP2.54
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139367954) is 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)[C@@H]2CCC[C@H]1CN([C@@H]1CCCOC1)C2.
What is the InChIKey of 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is HBFWYKLLZUTBRH-HQPYMTOTSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-25-21(16-6-2-5-15(11-16)20(22)24)17-7-3-8-18(21)13-23(12-17)19-9-4-10-26-14-19/h2,5-6,11,17-19H,3-4,7-10,12-14H2,1H3,(H2,22,24)/t17-,18+,19-,21?/m1/s1.
What are the key properties of 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 358.48 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-9-methoxy-3-[(3R)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139367954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).