3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

C21H31ClN2O3 — CID 158427524

IUPAC3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN([C@H]1CCCOC1)C2.Cl
InChIInChI=1S/C21H30N2O3.ClH/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);1H/t17?,18?,19-,21?;/m0./s1
InChIKeyHLICJAAGWPROSV-NKYFYJOVSA-N
MW394.94 g/mol
LogP2.96
Rot. Bonds4

About 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride

3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (PubChem CID 158427524) has the molecular formula C21H31ClN2O3 and a molecular weight of 394.94 g/mol. Its IUPAC name is 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
PubChem CID158427524
Molecular FormulaC21H31ClN2O3
Molecular Weight394.94 g/mol
Exact Mass394.20
IUPAC Name3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN([C@H]1CCCOC1)C2.Cl
InChIInChI=1S/C21H30N2O3.ClH/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);1H/t17?,18?,19-,21?;/m0./s1
InChIKeyHLICJAAGWPROSV-NKYFYJOVSA-N
XLogP2.96
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.94
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The IUPAC name of 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride (CID 158427524) is 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride.
What is the SMILES notation for 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The canonical SMILES for 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN([C@H]1CCCOC1)C2.Cl.
What is the InChIKey of 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
The InChIKey is HLICJAAGWPROSV-NKYFYJOVSA-N. The full InChI is InChI=1S/C21H30N2O3.ClH/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);1H/t17?,18?,19-,21?;/m0./s1.
What are the key properties of 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride?
3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride has a molecular weight of 394.94 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-methoxy-3-[(3S)-oxan-3-yl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride is sourced from PubChem (CID 158427524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).