3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide

C26H33N3O — CID 11235074

IUPAC3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
SMILESNC(=O)c1cccc(C23CCCC(C2)N(Cc2ccc(N4CCCC4)cc2)CC3)c1
InChIInChI=1S/C26H33N3O/c27-25(30)21-5-3-6-22(17-21)26-12-4-7-24(18-26)29(16-13-26)19-20-8-10-23(11-9-20)28-14-1-2-15-28/h3,5-6,8-11,17,24H,1-2,4,7,12-16,18-19H2,(H2,27,30)
InChIKeyPKUCERRJYPVNGU-UHFFFAOYSA-N
MW403.57 g/mol
LogP4.47
Rot. Bonds5

About 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide

3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide (PubChem CID 11235074) has the molecular formula C26H33N3O and a molecular weight of 403.57 g/mol. Its IUPAC name is 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
PubChem CID11235074
Molecular FormulaC26H33N3O
Molecular Weight403.57 g/mol
Exact Mass403.26
IUPAC Name3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
SMILESNC(=O)c1cccc(C23CCCC(C2)N(Cc2ccc(N4CCCC4)cc2)CC3)c1
InChIInChI=1S/C26H33N3O/c27-25(30)21-5-3-6-22(17-21)26-12-4-7-24(18-26)29(16-13-26)19-20-8-10-23(11-9-20)28-14-1-2-15-28/h3,5-6,8-11,17,24H,1-2,4,7,12-16,18-19H2,(H2,27,30)
InChIKeyPKUCERRJYPVNGU-UHFFFAOYSA-N
XLogP4.47
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide?
The IUPAC name of 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide (CID 11235074) is 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide.
What is the SMILES notation for 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide?
The canonical SMILES for 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide is NC(=O)c1cccc(C23CCCC(C2)N(Cc2ccc(N4CCCC4)cc2)CC3)c1.
What is the InChIKey of 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide?
The InChIKey is PKUCERRJYPVNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O/c27-25(30)21-5-3-6-22(17-21)26-12-4-7-24(18-26)29(16-13-26)19-20-8-10-23(11-9-20)28-14-1-2-15-28/h3,5-6,8-11,17,24H,1-2,4,7,12-16,18-19H2,(H2,27,30).
What are the key properties of 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide?
3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide has a molecular weight of 403.57 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide is sourced from PubChem (CID 11235074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).