4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide

C27H44N4O2 — CID 171156454

IUPAC4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
SMILESCOCCN(C(=O)CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)C1CCN(C)CC1
InChIInChI=1S/C27H44N4O2/c1-29-13-11-25(12-14-29)31(15-16-33-2)27(32)10-6-9-26-24-17-23(18-28-26)20-30(21-24)19-22-7-4-3-5-8-22/h3-5,7-8,23-26,28H,6,9-21H2,1-2H3/t23?,24?,26-/m1/s1
InChIKeyNQMRYVXJEDZBFP-YIQFJJPYSA-N
MW456.68 g/mol
LogP2.84
Rot. Bonds10

About 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide (PubChem CID 171156454) has the molecular formula C27H44N4O2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide.

Molecular Properties

Compound Name4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
PubChem CID171156454
Molecular FormulaC27H44N4O2
Molecular Weight456.68 g/mol
Exact Mass456.35
IUPAC Name4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide
SMILESCOCCN(C(=O)CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)C1CCN(C)CC1
InChIInChI=1S/C27H44N4O2/c1-29-13-11-25(12-14-29)31(15-16-33-2)27(32)10-6-9-26-24-17-23(18-28-26)20-30(21-24)19-22-7-4-3-5-8-22/h3-5,7-8,23-26,28H,6,9-21H2,1-2H3/t23?,24?,26-/m1/s1
InChIKeyNQMRYVXJEDZBFP-YIQFJJPYSA-N
XLogP2.84
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.68
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(1-benzylpiperidin-4-yl)butanamide
CID 171153752
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]butanamide
CID 110195327
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-[(2-methoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 110195324
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
CID 171153782
4-[(1S,2R,5S)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]butanamide;dihydrochloride
CID 163339798
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-ethyl-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]butanamide;dihydrochloride
CID 171156427
N,N-diethyl-4-[(2R)-7-(pyridin-3-ylmethyl)-3,7-diazabicyclo[3.3.1]nonan-2-yl]butanamide;hydrochloride
CID 171156574
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,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]-1-(4-cyclohexylpiperazin-1-yl)butan-1-one;hydrochloride
CID 146071835
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

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide?
The IUPAC name of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide (CID 171156454) is 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide.
What is the SMILES notation for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide?
The canonical SMILES for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide is COCCN(C(=O)CCC[C@H]1NCC2CC1CN(Cc1ccccc1)C2)C1CCN(C)CC1.
What is the InChIKey of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide?
The InChIKey is NQMRYVXJEDZBFP-YIQFJJPYSA-N. The full InChI is InChI=1S/C27H44N4O2/c1-29-13-11-25(12-14-29)31(15-16-33-2)27(32)10-6-9-26-24-17-23(18-28-26)20-30(21-24)19-22-7-4-3-5-8-22/h3-5,7-8,23-26,28H,6,9-21H2,1-2H3/t23?,24?,26-/m1/s1.
What are the key properties of 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide?
4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide has a molecular weight of 456.68 g/mol, XLogP of 2.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonan-2-yl]-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)butanamide is sourced from PubChem (CID 171156454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).