2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone

C18H23N3O3 — CID 154583672

IUPAC2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone
SMILESCOc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1
InChIInChI=1S/C18H23N3O3/c1-23-15-10-19-18(20-11-15)24-14-4-6-21(7-5-14)17(22)16-9-12-2-3-13(16)8-12/h2-3,10-14,16H,4-9H2,1H3
InChIKeyPAKHFIFZHDTAHV-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.07
Rot. Bonds4

About 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone

2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone (PubChem CID 154583672) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone
PubChem CID154583672
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone
SMILESCOc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1
InChIInChI=1S/C18H23N3O3/c1-23-15-10-19-18(20-11-15)24-14-4-6-21(7-5-14)17(22)16-9-12-2-3-13(16)8-12/h2-3,10-14,16H,4-9H2,1H3
InChIKeyPAKHFIFZHDTAHV-UHFFFAOYSA-N
XLogP2.07
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 98330437
[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 154583750
4-[4-(5-methoxypyrimidin-2-yl)oxypiperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 154583725
1-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]-2-(2-methyl-1,3-thiazol-5-yl)ethanone
CID 154884009
(2-chloro-6-fluorophenyl)-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 154576628
[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 154576711
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 95573565
2-[4-(2,6-dimethoxyphenoxy)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975654
2-bicyclo[2.2.1]hept-5-enyl-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]methanone
CID 140837318
cyclopropyl-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396800
N-ethyl-2-[3-(5-methoxypyrimidin-2-yl)oxypyrrolidin-1-yl]acetamide
CID 163350806
3-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)piperidin-4-yl]-1,3-thiazolidine-2,4-dione
CID 121157092

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone (CID 154583672) is 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone is COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone?
The InChIKey is PAKHFIFZHDTAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-23-15-10-19-18(20-11-15)24-14-4-6-21(7-5-14)17(22)16-9-12-2-3-13(16)8-12/h2-3,10-14,16H,4-9H2,1H3.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone?
2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone has a molecular weight of 329.40 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enyl-[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 154583672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).