(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C20H27N5O — CID 133133632

IUPAC(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(-n3cccn3)c1)C2
InChIInChI=1S/C20H27N5O/c1-22(2)20(26)24-14-17-7-8-19(15-24)23(13-17)12-16-5-3-6-18(11-16)25-10-4-9-21-25/h3-6,9-11,17,19H,7-8,12-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyJUKPZWCOJIADMO-HKUYNNGSSA-N
MW353.47 g/mol
LogP2.45
Rot. Bonds3

About (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133133632) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133133632
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(-n3cccn3)c1)C2
InChIInChI=1S/C20H27N5O/c1-22(2)20(26)24-14-17-7-8-19(15-24)23(13-17)12-16-5-3-6-18(11-16)25-10-4-9-21-25/h3-6,9-11,17,19H,7-8,12-15H2,1-2H3/t17-,19-/m0/s1
InChIKeyJUKPZWCOJIADMO-HKUYNNGSSA-N
XLogP2.45
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-[(3-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 133134963
(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72858014
(1S,5R)-3-benzyl-6-[(4-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72881218
(1R,5R)-N,N-dimethyl-6-[2-(3-methylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72880376
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-(6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl)-3-(5-methylpyrazol-1-yl)propan-1-one
CID 78084691
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]oxolane-3-carboxamide
CID 70740916
(1R,5R)-6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72899290
(1R,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72903638
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72881211
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133133632) is (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CN(C)C(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cccc(-n3cccn3)c1)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is JUKPZWCOJIADMO-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H27N5O/c1-22(2)20(26)24-14-17-7-8-19(15-24)23(13-17)12-16-5-3-6-18(11-16)25-10-4-9-21-25/h3-6,9-11,17,19H,7-8,12-15H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N,N-dimethyl-6-[(3-pyrazol-1-ylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133133632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).