4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride

C28H49Cl3N4O — CID 171154263

IUPAC4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
SMILESCC(C)N1CCC(CCNC(=O)CCCC2NCC3CC2CN(Cc2ccccc2)C3)CC1.Cl.Cl.Cl
InChIInChI=1S/C28H46N4O.3ClH/c1-22(2)32-15-12-23(13-16-32)11-14-29-28(33)10-6-9-27-26-17-25(18-30-27)20-31(21-26)19-24-7-4-3-5-8-24;;;/h3-5,7-8,22-23,25-27,30H,6,9-21H2,1-2H3,(H,29,33);3*1H
InChIKeyMMNQDBDKVMTZEJ-UHFFFAOYSA-N
MW564.09 g/mol
LogP5.16
Rot. Bonds10

About 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride

4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride (PubChem CID 171154263) has the molecular formula C28H49Cl3N4O and a molecular weight of 564.09 g/mol. Its IUPAC name is 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride.

Molecular Properties

Compound Name4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
PubChem CID171154263
Molecular FormulaC28H49Cl3N4O
Molecular Weight564.09 g/mol
Exact Mass562.30
IUPAC Name4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride
SMILESCC(C)N1CCC(CCNC(=O)CCCC2NCC3CC2CN(Cc2ccccc2)C3)CC1.Cl.Cl.Cl
InChIInChI=1S/C28H46N4O.3ClH/c1-22(2)32-15-12-23(13-16-32)11-14-29-28(33)10-6-9-27-26-17-25(18-30-27)20-31(21-26)19-24-7-4-3-5-8-24;;;/h3-5,7-8,22-23,25-27,30H,6,9-21H2,1-2H3,(H,29,33);3*1H
InChIKeyMMNQDBDKVMTZEJ-UHFFFAOYSA-N
XLogP5.16
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.09
LogP ≤ 55.16
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-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[2-(1-ethylpiperidin-4-yl)ethyl]butanamide
CID 134804739
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]butanamide;trihydrochloride
CID 171156459
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
N-(3-methylbutyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156602
4-[(2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 134804399
N-benzyl-4-[(1S,2R,5S)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171703171
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
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
N-(2,2-dimethylpropyl)-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide
CID 171156603
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-1-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195324

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride?
The IUPAC name of 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) is 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride.
What is the SMILES notation for 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride?
The canonical SMILES for 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride is CC(C)N1CCC(CCNC(=O)CCCC2NCC3CC2CN(Cc2ccccc2)C3)CC1.Cl.Cl.Cl.
What is the InChIKey of 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride?
The InChIKey is MMNQDBDKVMTZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O.3ClH/c1-22(2)32-15-12-23(13-16-32)11-14-29-28(33)10-6-9-27-26-17-25(18-30-27)20-31(21-26)19-24-7-4-3-5-8-24;;;/h3-5,7-8,22-23,25-27,30H,6,9-21H2,1-2H3,(H,29,33);3*1H.
What are the key properties of 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride?
4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride has a molecular weight of 564.09 g/mol, XLogP of 5.16, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl)-N-[2-(1-propan-2-ylpiperidin-4-yl)ethyl]butanamide;trihydrochloride is sourced from PubChem (CID 171154263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).