[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone

C28H31N3O4 — CID 129459227

IUPAC[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)cc1
InChIInChI=1S/C28H31N3O4/c1-33-23-11-9-22(10-12-23)28(13-18-34-19-14-28)27(32)31-17-5-6-21(20-31)25-26(30-16-15-29-25)35-24-7-3-2-4-8-24/h2-4,7-12,15-16,21H,5-6,13-14,17-20H2,1H3/t21-/m0/s1
InChIKeyWSSMGBBPDBIJBO-NRFANRHFSA-N
MW473.57 g/mol
LogP4.73
Rot. Bonds6

About [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone

[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone (PubChem CID 129459227) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
PubChem CID129459227
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)cc1
InChIInChI=1S/C28H31N3O4/c1-33-23-11-9-22(10-12-23)28(13-18-34-19-14-28)27(32)31-17-5-6-21(20-31)25-26(30-16-15-29-25)35-24-7-3-2-4-8-24/h2-4,7-12,15-16,21H,5-6,13-14,17-20H2,1H3/t21-/m0/s1
InChIKeyWSSMGBBPDBIJBO-NRFANRHFSA-N
XLogP4.73
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone (CID 129459227) is [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone is COc1ccc(C2(C(=O)N3CCC[C@H](c4nccnc4Oc4ccccc4)C3)CCOCC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone?
The InChIKey is WSSMGBBPDBIJBO-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-33-23-11-9-22(10-12-23)28(13-18-34-19-14-28)27(32)31-17-5-6-21(20-31)25-26(30-16-15-29-25)35-24-7-3-2-4-8-24/h2-4,7-12,15-16,21H,5-6,13-14,17-20H2,1H3/t21-/m0/s1.
What are the key properties of [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone?
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone has a molecular weight of 473.57 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129459227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).