2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

C19H29N5O — CID 133116300

IUPAC2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCCn1cc(CN2C[C@@H]3CC[C@H]2CN(CC(=O)N(C)C)C3)cc1C#N
InChIInChI=1S/C19H29N5O/c1-4-23-11-16(7-18(23)8-20)12-24-10-15-5-6-17(24)13-22(9-15)14-19(25)21(2)3/h7,11,15,17H,4-6,9-10,12-14H2,1-3H3/t15-,17+/m1/s1
InChIKeySZMBVTHQWGDQOQ-WBVHZDCISA-N
MW343.48 g/mol
LogP1.36
Rot. Bonds5

About 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (PubChem CID 133116300) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
PubChem CID133116300
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
SMILESCCn1cc(CN2C[C@@H]3CC[C@H]2CN(CC(=O)N(C)C)C3)cc1C#N
InChIInChI=1S/C19H29N5O/c1-4-23-11-16(7-18(23)8-20)12-24-10-15-5-6-17(24)13-22(9-15)14-19(25)21(2)3/h7,11,15,17H,4-6,9-10,12-14H2,1-3H3/t15-,17+/m1/s1
InChIKeySZMBVTHQWGDQOQ-WBVHZDCISA-N
XLogP1.36
TPSA55.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R,5S)-6-[(1-ethylindol-6-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133125689
2-[(1R,5S)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 133129324
N,N-dimethyl-2-[(1R,5S)-6-[(5-propylfuran-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133109768
N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132156
N,N-dimethyl-2-[(1R,5S)-6-(2-phenylmethoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133132144
N-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]piperidin-4-yl]methyl]acetamide
CID 70741175
4-[[1-[(5-cyano-1-ethylpyrrol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 56884033
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270
4-[[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl]-1-ethylpyrrole-2-carbonitrile
CID 56891678
2-[(1S,5R)-6-[(E)-3-(4-fluorophenyl)prop-2-enyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
CID 72902185
2-[5-[2-(dimethylamino)-2-oxoethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-N,N-dimethylacetamide
CID 122154524
N,N-dimethyl-2-[(1R,5S)-6-[1-(4-methylphenyl)cyclopropanecarbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 133114022

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide (CID 133116300) is 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is CCn1cc(CN2C[C@@H]3CC[C@H]2CN(CC(=O)N(C)C)C3)cc1C#N.
What is the InChIKey of 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
The InChIKey is SZMBVTHQWGDQOQ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H29N5O/c1-4-23-11-16(7-18(23)8-20)12-24-10-15-5-6-17(24)13-22(9-15)14-19(25)21(2)3/h7,11,15,17H,4-6,9-10,12-14H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide?
2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide has a molecular weight of 343.48 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-6-[(5-cyano-1-ethylpyrrol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133116300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).