[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

C18H25N3O2 — CID 129355402

IUPAC[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCN(C(=O)[C@@H]3CC=CCC3)CC2)nc(C)n1
InChIInChI=1S/C18H25N3O2/c1-13-12-17(20-14(2)19-13)23-16-8-10-21(11-9-16)18(22)15-6-4-3-5-7-15/h3-4,12,15-16H,5-11H2,1-2H3/t15-/m1/s1
InChIKeyZDRKXBQOJKKAFU-OAHLLOKOSA-N
MW315.42 g/mol
LogP2.82
Rot. Bonds3

About [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (PubChem CID 129355402) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
PubChem CID129355402
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(OC2CCN(C(=O)[C@@H]3CC=CCC3)CC2)nc(C)n1
InChIInChI=1S/C18H25N3O2/c1-13-12-17(20-14(2)19-13)23-16-8-10-21(11-9-16)18(22)15-6-4-3-5-7-15/h3-4,12,15-16H,5-11H2,1-2H3/t15-/m1/s1
InChIKeyZDRKXBQOJKKAFU-OAHLLOKOSA-N
XLogP2.82
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone (CID 129355402) is [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is Cc1cc(OC2CCN(C(=O)[C@@H]3CC=CCC3)CC2)nc(C)n1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
The InChIKey is ZDRKXBQOJKKAFU-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-12-17(20-14(2)19-13)23-16-8-10-21(11-9-16)18(22)15-6-4-3-5-7-15/h3-4,12,15-16H,5-11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone has a molecular weight of 315.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 129355402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).