cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

C22H28N4O2 — CID 169414621

IUPACcyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESO=C(C1CC1)N1C[C@H]2COC[C@@H]1CN(Cc1ccccc1Cn1cccn1)C2
InChIInChI=1S/C22H28N4O2/c27-22(18-6-7-18)26-11-17-10-24(14-21(26)16-28-15-17)12-19-4-1-2-5-20(19)13-25-9-3-8-23-25/h1-5,8-9,17-18,21H,6-7,10-16H2/t17-,21-/m0/s1
InChIKeyWCIYCTYOSQMWIU-UWJYYQICSA-N
MW380.49 g/mol
LogP2.00
Rot. Bonds5

About cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone

cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (PubChem CID 169414621) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
PubChem CID169414621
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Namecyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
SMILESO=C(C1CC1)N1C[C@H]2COC[C@@H]1CN(Cc1ccccc1Cn1cccn1)C2
InChIInChI=1S/C22H28N4O2/c27-22(18-6-7-18)26-11-17-10-24(14-21(26)16-28-15-17)12-19-4-1-2-5-20(19)13-25-9-3-8-23-25/h1-5,8-9,17-18,21H,6-7,10-16H2/t17-,21-/m0/s1
InChIKeyWCIYCTYOSQMWIU-UWJYYQICSA-N
XLogP2.00
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
oxan-4-yl-[(1R,5S)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133132329
8-methoxy-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-azabicyclo[3.2.1]octane
CID 156608734
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]azepane-3-carboxamide
CID 165423026
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclobutanecarboxamide
CID 35955520
1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidin-3-amine;dihydrochloride
CID 154906169
1-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-pyrazol-1-ylbutan-1-one
CID 90647346
[(1S,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 137339882
(2-amino-1,3-thiazol-5-yl)-[(1S,5S)-7-[(4-fluorophenyl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135097477
1,2-oxazol-3-yl-[(1S,5S)-7-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone
CID 135107049
(3S,4S)-3-hydroxy-4-propyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 165424586
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 56854930

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The IUPAC name of cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone (CID 169414621) is cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone.
What is the SMILES notation for cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The canonical SMILES for cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is O=C(C1CC1)N1C[C@H]2COC[C@@H]1CN(Cc1ccccc1Cn1cccn1)C2.
What is the InChIKey of cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
The InChIKey is WCIYCTYOSQMWIU-UWJYYQICSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-22(18-6-7-18)26-11-17-10-24(14-21(26)16-28-15-17)12-19-4-1-2-5-20(19)13-25-9-3-8-23-25/h1-5,8-9,17-18,21H,6-7,10-16H2/t17-,21-/m0/s1.
What are the key properties of cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone?
cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone has a molecular weight of 380.49 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(1S,5S)-7-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-9-yl]methanone is sourced from PubChem (CID 169414621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).