3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C23H27ClN2O2 — CID 1467226

IUPAC3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C23H27ClN2O2/c1-28-22-11-3-2-6-17(22)15-26-20-9-5-10-21(26)14-19(13-20)25-23(27)16-7-4-8-18(24)12-16/h2-4,6-8,11-12,19-21H,5,9-10,13-15H2,1H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyUMDZBEWZACIENJ-SFTDATJTSA-N
MW398.93 g/mol
LogP4.66
Rot. Bonds5

About 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 1467226) has the molecular formula C23H27ClN2O2 and a molecular weight of 398.93 g/mol. Its IUPAC name is 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
PubChem CID1467226
Molecular FormulaC23H27ClN2O2
Molecular Weight398.93 g/mol
Exact Mass398.18
IUPAC Name3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
SMILESCOc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cccc(Cl)c1)C2
InChIInChI=1S/C23H27ClN2O2/c1-28-22-11-3-2-6-17(22)15-26-20-9-5-10-21(26)14-19(13-20)25-23(27)16-7-4-8-18(24)12-16/h2-4,6-8,11-12,19-21H,5,9-10,13-15H2,1H3,(H,25,27)/t20-,21-/m0/s1
InChIKeyUMDZBEWZACIENJ-SFTDATJTSA-N
XLogP4.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218228
2-methoxy-N-[(1R,5R)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 98110383
N-[9-[(2,4-dichlorophenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-methoxybenzamide
CID 155574259
2-fluoro-N-[9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 43813977
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
N-[9-[2-(3-chloroanilino)-2-oxoethyl]-9-azabicyclo[3.3.1]nonan-3-yl]-2-(2-methoxyphenyl)acetamide
CID 166501852
N-[8-[(2,4-dimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-methylbenzamide
CID 45144897
1-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 98110338
3-methyl-N-[(1S,5S)-9-[(4-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1467036
3-N-cyclohexyl-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109052154
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-cyclopentyl-N-[(1R,5S)-9-[(2-methoxyphenyl)methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]indazole-3-carboxamide
CID 67846066

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 1467226) is 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is COc1ccccc1CN1[C@H]2CCC[C@H]1CC(NC(=O)c1cccc(Cl)c1)C2.
What is the InChIKey of 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
The InChIKey is UMDZBEWZACIENJ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27ClN2O2/c1-28-22-11-3-2-6-17(22)15-26-20-9-5-10-21(26)14-19(13-20)25-23(27)16-7-4-8-18(24)12-16/h2-4,6-8,11-12,19-21H,5,9-10,13-15H2,1H3,(H,25,27)/t20-,21-/m0/s1.
What are the key properties of 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?
3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 398.93 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,5S)-9-[(2-methoxyphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 1467226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).