(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one

C17H27N3O — CID 97121376

IUPAC(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
SMILESCC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2cnc[nH]2)C1
InChIInChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(12-17)10-7-15-11-18-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyXTHRBTQIMLMFCR-KRWDZBQOSA-N
MW289.42 g/mol
LogP3.33
Rot. Bonds6

About (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one

(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one (PubChem CID 97121376) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one.

Molecular Properties

Compound Name(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
PubChem CID97121376
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one
SMILESCC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2cnc[nH]2)C1
InChIInChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(12-17)10-7-15-11-18-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,18,19)/t17-/m0/s1
InChIKeyXTHRBTQIMLMFCR-KRWDZBQOSA-N
XLogP3.33
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The IUPAC name of (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one (CID 97121376) is (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one.
What is the SMILES notation for (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The canonical SMILES for (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one is CC(C)=CCC[C@@]1(C)CCC(=O)N(CCc2cnc[nH]2)C1.
What is the InChIKey of (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
The InChIKey is XTHRBTQIMLMFCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H27N3O/c1-14(2)5-4-8-17(3)9-6-16(21)20(12-17)10-7-15-11-18-13-19-15/h5,11,13H,4,6-10,12H2,1-3H3,(H,18,19)/t17-/m0/s1.
What are the key properties of (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one?
(5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one has a molecular weight of 289.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-5-(4-methylpent-3-enyl)piperidin-2-one is sourced from PubChem (CID 97121376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).