3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide

C26H33N3O2 — CID 11441532

IUPAC3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCC1CN(Cc1ccc(N3CCCC3)cc1)C2
InChIInChI=1S/C26H33N3O2/c1-31-26(21-6-4-5-20(15-21)25(27)30)22-9-10-23(26)18-28(17-22)16-19-7-11-24(12-8-19)29-13-2-3-14-29/h4-8,11-12,15,22-23H,2-3,9-10,13-14,16-18H2,1H3,(H2,27,30)
InChIKeySBLKFDMVAQVNLA-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.77
Rot. Bonds6

About 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide

3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide (PubChem CID 11441532) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide.

Molecular Properties

Compound Name3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
PubChem CID11441532
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide
SMILESCOC1(c2cccc(C(N)=O)c2)C2CCC1CN(Cc1ccc(N3CCCC3)cc1)C2
InChIInChI=1S/C26H33N3O2/c1-31-26(21-6-4-5-20(15-21)25(27)30)22-9-10-23(26)18-28(17-22)16-19-7-11-24(12-8-19)29-13-2-3-14-29/h4-8,11-12,15,22-23H,2-3,9-10,13-14,16-18H2,1H3,(H2,27,30)
InChIKeySBLKFDMVAQVNLA-UHFFFAOYSA-N
XLogP3.77
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[(1R,5S)-3-(cyclobutylmethyl)-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367874
3-[9-methoxy-3-(2H-triazol-4-ylmethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139383609
3-[(1S,5R)-9-methoxy-3-(2-methylsulfonylethyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139368226
3-[3-[[4-(dimethylamino)naphthalen-1-yl]methyl]-8-methoxy-3-azabicyclo[3.2.1]octan-8-yl]benzamide
CID 11362759
3-[(1S,5R)-9-methoxy-3-(3,3,3-trifluoropropyl)-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 139367864
3-[(1S,5R)-9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139367992
3-[9-methoxy-3-[(2-methyl-1H-imidazol-5-yl)methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 154622940
3-[9-methoxy-3-[[(3R,6R)-3-tricyclo[3.1.0.02,6]hexanyl]methyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide
CID 139387389
3-[3-[2-(2,5-dioxocyclopentyl)ethyl]-9-methoxy-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 163774785
3-[9-methoxy-3-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-azabicyclo[3.3.1]nonan-9-yl]benzamide;hydrochloride
CID 153419714
3-[2-[(4-pyrrolidin-1-ylphenyl)methyl]-2-azabicyclo[3.3.1]nonan-5-yl]benzamide
CID 11235074
N-[3-[8-hydroxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]phenyl]-2-methoxyethanesulfonamide
CID 91508867

Frequently Asked Questions

What is the IUPAC name of 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
The IUPAC name of 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide (CID 11441532) is 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide.
What is the SMILES notation for 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
The canonical SMILES for 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide is COC1(c2cccc(C(N)=O)c2)C2CCC1CN(Cc1ccc(N3CCCC3)cc1)C2.
What is the InChIKey of 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
The InChIKey is SBLKFDMVAQVNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-31-26(21-6-4-5-20(15-21)25(27)30)22-9-10-23(26)18-28(17-22)16-19-7-11-24(12-8-19)29-13-2-3-14-29/h4-8,11-12,15,22-23H,2-3,9-10,13-14,16-18H2,1H3,(H2,27,30).
What are the key properties of 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide?
3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide has a molecular weight of 419.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methoxy-3-[(4-pyrrolidin-1-ylphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]benzamide is sourced from PubChem (CID 11441532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).