[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C20H30N4O2 — CID 128664433

IUPAC[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC(c2[nH]ncc2CN2CCCC2)C1
InChIInChI=1S/C20H30N4O2/c25-20(17-10-16-5-6-18(17)26-16)24-9-3-4-14(13-24)19-15(11-21-22-19)12-23-7-1-2-8-23/h11,14,16-18H,1-10,12-13H2,(H,21,22)/t14?,16-,17-,18+/m1/s1
InChIKeyJBGKUJADYNOVLO-QDZFIJTISA-N
MW358.49 g/mol
LogP2.28
Rot. Bonds4

About [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 128664433) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID128664433
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC(c2[nH]ncc2CN2CCCC2)C1
InChIInChI=1S/C20H30N4O2/c25-20(17-10-16-5-6-18(17)26-16)24-9-3-4-14(13-24)19-15(11-21-22-19)12-23-7-1-2-8-23/h11,14,16-18H,1-10,12-13H2,(H,21,22)/t14?,16-,17-,18+/m1/s1
InChIKeyJBGKUJADYNOVLO-QDZFIJTISA-N
XLogP2.28
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-1,3-benzoxazol-6-yl)-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 154741721
2-[(2-chlorophenyl)methoxy]-1-[(3R)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 124882753
4-[[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]-1H-pyrazole-5-carboxylic acid
CID 56758097
(2S)-2-(2-fluorophenyl)-2-methoxy-1-[(3S)-3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 124729097
2-(5-methoxy-2-pyridinyl)-1-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 126804542
1-[(3R)-3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 95214259
2-[(3R)-3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 129477557
(3-ethoxy-2-pyridinyl)-[3-[4-(morpholin-4-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 126817567
4-[[5-[1-(1,2-oxazol-5-ylmethyl)piperidin-3-yl]-1H-pyrazol-4-yl]methyl]morpholine
CID 154740983
2-[[(3R)-3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 125010591
ethyl 4-[(3R)-1-[(5-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]piperazine-1-carboxylate
CID 28955767
[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 126467483

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 128664433) is [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCCC(c2[nH]ncc2CN2CCCC2)C1.
What is the InChIKey of [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is JBGKUJADYNOVLO-QDZFIJTISA-N. The full InChI is InChI=1S/C20H30N4O2/c25-20(17-10-16-5-6-18(17)26-16)24-9-3-4-14(13-24)19-15(11-21-22-19)12-23-7-1-2-8-23/h11,14,16-18H,1-10,12-13H2,(H,21,22)/t14?,16-,17-,18+/m1/s1.
What are the key properties of [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 358.49 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 128664433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).