4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide

C27H44N4O — CID 134804739

IUPAC4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
SMILESCCN1CCC(CCNC(=O)CCC[C@H]2NC[C@@H]3CC2CN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C27H44N4O/c1-2-30-15-12-22(13-16-30)11-14-28-27(32)10-6-9-26-25-17-24(18-29-26)20-31(21-25)19-23-7-4-3-5-8-23/h3-5,7-8,22,24-26,29H,2,6,9-21H2,1H3,(H,28,32)/t24-,25?,26+/m0/s1
InChIKeyQPGKYDWGLAJSDR-KCIKGWAESA-N
MW440.68 g/mol
LogP3.51
Rot. Bonds10

About 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide

4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide (PubChem CID 134804739) has the molecular formula C27H44N4O and a molecular weight of 440.68 g/mol. Its IUPAC name is 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
PubChem CID134804739
Molecular FormulaC27H44N4O
Molecular Weight440.68 g/mol
Exact Mass440.35
IUPAC Name4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
SMILESCCN1CCC(CCNC(=O)CCC[C@H]2NC[C@@H]3CC2CN(Cc2ccccc2)C3)CC1
InChIInChI=1S/C27H44N4O/c1-2-30-15-12-22(13-16-30)11-14-28-27(32)10-6-9-26-25-17-24(18-29-26)20-31(21-25)19-23-7-4-3-5-8-23/h3-5,7-8,22,24-26,29H,2,6,9-21H2,1H3,(H,28,32)/t24-,25?,26+/m0/s1
InChIKeyQPGKYDWGLAJSDR-KCIKGWAESA-N
XLogP3.51
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide
CID 171153756
4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
CID 171154263
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(4-ethylpiperazin-1-yl)propyl]butanamide;tetrahydrochloride
CID 163339866
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 134804399
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
CID 171156459
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195321
N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703171
N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156602
N-(2,2-dimethylpropyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156603
N-(2,2-dimethylpropyl)-4-[(1R,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703123
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
The IUPAC name of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide (CID 134804739) is 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide.
What is the SMILES notation for 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
The canonical SMILES for 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide is CCN1CCC(CCNC(=O)CCC[C@H]2NC[C@@H]3CC2CN(Cc2ccccc2)C3)CC1.
What is the InChIKey of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
The InChIKey is QPGKYDWGLAJSDR-KCIKGWAESA-N. The full InChI is InChI=1S/C27H44N4O/c1-2-30-15-12-22(13-16-30)11-14-28-27(32)10-6-9-26-25-17-24(18-29-26)20-31(21-25)19-23-7-4-3-5-8-23/h3-5,7-8,22,24-26,29H,2,6,9-21H2,1H3,(H,28,32)/t24-,25?,26+/m0/s1.
What are the key properties of 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide?
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide has a molecular weight of 440.68 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide is sourced from PubChem (CID 134804739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).