5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one

C23H21N3O4 — CID 95728552

IUPAC5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cnc[nH]c2=O)C1
InChIInChI=1S/C23H21N3O4/c27-21(16-8-10-19(11-9-16)30-18-6-2-1-3-7-18)17-5-4-12-26(14-17)23(29)20-13-24-15-25-22(20)28/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,24,25,28)/t17-/m0/s1
InChIKeyGKNBLOOGSJZDCL-KRWDZBQOSA-N
MW403.44 g/mol
LogP3.30
Rot. Bonds5

About 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one

5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one (PubChem CID 95728552) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
PubChem CID95728552
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cnc[nH]c2=O)C1
InChIInChI=1S/C23H21N3O4/c27-21(16-8-10-19(11-9-16)30-18-6-2-1-3-7-18)17-5-4-12-26(14-17)23(29)20-13-24-15-25-22(20)28/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,24,25,28)/t17-/m0/s1
InChIKeyGKNBLOOGSJZDCL-KRWDZBQOSA-N
XLogP3.30
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-phenoxyphenyl)-[1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 45178915
(4-phenoxyphenyl)-[1-(pyridine-3-carbonyl)piperidin-3-yl]methanone
CID 45205792
5,6-dimethyl-3-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 25455356
[(3R)-1-(1H-imidazole-5-carbonyl)piperidin-3-yl]-(4-phenylphenyl)methanone
CID 42454203
2-methylsulfanyl-1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethanone
CID 42306399
[(3S)-1-(1-oxidopyridin-1-ium-3-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 42147812
1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyrazin-2-ylpropan-1-one
CID 45241198
[1-(imidazo[1,2-a]pyridine-2-carbonyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 45243380
1-(4-phenoxybenzoyl)piperidine-3-carboxamide
CID 18159127
1-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 42094086
(4-phenylphenyl)-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]methanone
CID 42356484
5-[4-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 95563751

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one (CID 95728552) is 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one is O=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CCCN(C(=O)c2cnc[nH]c2=O)C1.
What is the InChIKey of 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
The InChIKey is GKNBLOOGSJZDCL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O4/c27-21(16-8-10-19(11-9-16)30-18-6-2-1-3-7-18)17-5-4-12-26(14-17)23(29)20-13-24-15-25-22(20)28/h1-3,6-11,13,15,17H,4-5,12,14H2,(H,24,25,28)/t17-/m0/s1.
What are the key properties of 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one?
5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one has a molecular weight of 403.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-phenoxybenzoyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 95728552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).