(E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one

C18H26N4O2 — CID 95880720

IUPAC(E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC[C@H](c2cc(N3CCOCC3)ncn2)C1
InChIInChI=1S/C18H26N4O2/c1-2-3-6-18(23)22-7-4-5-15(13-22)16-12-17(20-14-19-16)21-8-10-24-11-9-21/h2-3,12,14-15H,4-11,13H2,1H3/b3-2+/t15-/m0/s1
InChIKeyQVZBBRNYWVNZOI-FAAWYNLUSA-N
MW330.43 g/mol
LogP1.99
Rot. Bonds4

About (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one

(E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one (PubChem CID 95880720) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one
PubChem CID95880720
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name(E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one
SMILESC/C=C/CC(=O)N1CCC[C@H](c2cc(N3CCOCC3)ncn2)C1
InChIInChI=1S/C18H26N4O2/c1-2-3-6-18(23)22-7-4-5-15(13-22)16-12-17(20-14-19-16)21-8-10-24-11-9-21/h2-3,12,14-15H,4-11,13H2,1H3/b3-2+/t15-/m0/s1
InChIKeyQVZBBRNYWVNZOI-FAAWYNLUSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one?
The IUPAC name of (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one (CID 95880720) is (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one.
What is the SMILES notation for (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one?
The canonical SMILES for (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one is C/C=C/CC(=O)N1CCC[C@H](c2cc(N3CCOCC3)ncn2)C1.
What is the InChIKey of (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one?
The InChIKey is QVZBBRNYWVNZOI-FAAWYNLUSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-2-3-6-18(23)22-7-4-5-15(13-22)16-12-17(20-14-19-16)21-8-10-24-11-9-21/h2-3,12,14-15H,4-11,13H2,1H3/b3-2+/t15-/m0/s1.
What are the key properties of (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one?
(E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]pent-3-en-1-one is sourced from PubChem (CID 95880720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).