N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

C22H31N5O — CID 133132156

IUPACN,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1Cn1cccn1)C2
InChIInChI=1S/C22H31N5O/c1-24(2)22(28)17-25-12-18-8-9-21(16-25)26(13-18)14-19-6-3-4-7-20(19)15-27-11-5-10-23-27/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t18-,21+/m1/s1
InChIKeyVWTMXTRJZVJMCW-NQIIRXRSSA-N
MW381.52 g/mol
LogP1.92
Rot. Bonds6

About N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide (PubChem CID 133132156) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
PubChem CID133132156
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC NameN,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
SMILESCN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1Cn1cccn1)C2
InChIInChI=1S/C22H31N5O/c1-24(2)22(28)17-25-12-18-8-9-21(16-25)26(13-18)14-19-6-3-4-7-20(19)15-27-11-5-10-23-27/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t18-,21+/m1/s1
InChIKeyVWTMXTRJZVJMCW-NQIIRXRSSA-N
XLogP1.92
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The IUPAC name of 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) is N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is CN(C)C(=O)CN1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1Cn1cccn1)C2.
What is the InChIKey of N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
The InChIKey is VWTMXTRJZVJMCW-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H31N5O/c1-24(2)22(28)17-25-12-18-8-9-21(16-25)26(13-18)14-19-6-3-4-7-20(19)15-27-11-5-10-23-27/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t18-,21+/m1/s1.
What are the key properties of N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide?
N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide has a molecular weight of 381.52 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(1R,5S)-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide is sourced from PubChem (CID 133132156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).