3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

C24H28N4O2 — CID 139383264

IUPAC3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C24H28N4O2/c1-30-24(17-7-4-6-16(12-17)23(25)29)18-8-5-9-19(24)14-28(13-18)15-22-26-20-10-2-3-11-21(20)27-22/h2-4,6-7,10-12,18-19H,5,8-9,13-15H2,1H3,(H2,25,29)(H,26,27)
InChIKeyKCYILCRVXGZAKD-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.44
Rot. Bonds5

About 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide

3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (PubChem CID 139383264) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
PubChem CID139383264
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1nc3ccccc3[nH]1)C2
InChIInChI=1S/C24H28N4O2/c1-30-24(17-7-4-6-16(12-17)23(25)29)18-8-5-9-19(24)14-28(13-18)15-22-26-20-10-2-3-11-21(20)27-22/h2-4,6-7,10-12,18-19H,5,8-9,13-15H2,1H3,(H2,25,29)(H,26,27)
InChIKeyKCYILCRVXGZAKD-UHFFFAOYSA-N
XLogP3.44
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The IUPAC name of 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide (CID 139383264) is 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCCC1CN(Cc1nc3ccccc3[nH]1)C2.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
The InChIKey is KCYILCRVXGZAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-30-24(17-7-4-6-16(12-17)23(25)29)18-8-5-9-19(24)14-28(13-18)15-22-26-20-10-2-3-11-21(20)27-22/h2-4,6-7,10-12,18-19H,5,8-9,13-15H2,1H3,(H2,25,29)(H,26,27).
What are the key properties of 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide?
3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide has a molecular weight of 404.51 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-ylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide is sourced from PubChem (CID 139383264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).