3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one

C23H29N3O3 — CID 134218459

IUPAC3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one
SMILESC=C(C)c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIInChI=1S/C23H29N3O3/c1-17(2)20-14-22(28)26(16-24-20)15-23(29)9-11-25(12-10-23)21(27)13-18(3)19-7-5-4-6-8-19/h4-8,14,16,18,29H,1,9-13,15H2,2-3H3/t18-/m1/s1
InChIKeyTZUVVMJMXZOTPU-GOSISDBHSA-N
MW395.50 g/mol
LogP2.82
Rot. Bonds6

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one (PubChem CID 134218459) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one
PubChem CID134218459
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one
SMILESC=C(C)c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1
InChIInChI=1S/C23H29N3O3/c1-17(2)20-14-22(28)26(16-24-20)15-23(29)9-11-25(12-10-23)21(27)13-18(3)19-7-5-4-6-8-19/h4-8,14,16,18,29H,1,9-13,15H2,2-3H3/t18-/m1/s1
InChIKeyTZUVVMJMXZOTPU-GOSISDBHSA-N
XLogP2.82
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one (CID 134218459) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one is C=C(C)c1cc(=O)n(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)cn1.
What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one?
The InChIKey is TZUVVMJMXZOTPU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(2)20-14-22(28)26(16-24-20)15-23(29)9-11-25(12-10-23)21(27)13-18(3)19-7-5-4-6-8-19/h4-8,14,16,18,29H,1,9-13,15H2,2-3H3/t18-/m1/s1.
What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one?
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one has a molecular weight of 395.50 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-prop-1-en-2-ylpyrimidin-4-one is sourced from PubChem (CID 134218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).