3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C21H28N4O2 — CID 139383612

IUPAC3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN([C@@H](C)c1cnc[nH]1)C2
InChIInChI=1S/C21H28N4O2/c1-14(19-10-23-13-24-19)25-11-17-7-4-8-18(12-25)21(17,27-2)16-6-3-5-15(9-16)20(22)26/h3,5-6,9-10,13-14,17-18H,4,7-8,11-12H2,1-2H3,(H2,22,26)(H,23,24)/t14-,17?,18?,21?/m0/s1
InChIKeyFIPNOHLYEUTXAB-YERMDROSSA-N
MW368.48 g/mol
LogP2.84
Rot. Bonds5

About 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383612) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383612
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN([C@@H](C)c1cnc[nH]1)C2
InChIInChI=1S/C21H28N4O2/c1-14(19-10-23-13-24-19)25-11-17-7-4-8-18(12-25)21(17,27-2)16-6-3-5-15(9-16)20(22)26/h3,5-6,9-10,13-14,17-18H,4,7-8,11-12H2,1-2H3,(H2,22,26)(H,23,24)/t14-,17?,18?,21?/m0/s1
InChIKeyFIPNOHLYEUTXAB-YERMDROSSA-N
XLogP2.84
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383612) is 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN([C@@H](C)c1cnc[nH]1)C2.
What is the InChIKey of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is FIPNOHLYEUTXAB-YERMDROSSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-14(19-10-23-13-24-19)25-11-17-7-4-8-18(12-25)21(17,27-2)16-6-3-5-15(9-16)20(22)26/h3,5-6,9-10,13-14,17-18H,4,7-8,11-12H2,1-2H3,(H2,22,26)(H,23,24)/t14-,17?,18?,21?/m0/s1.
What are the key properties of 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 368.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1S)-1-(1H-imidazol-5-yl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).