1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one

C26H29N3O2 — CID 110255191

IUPAC1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCOc1ccccc1-c1nccnc1C1CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C26H29N3O2/c1-31-23-14-6-5-13-22(23)26-25(27-16-17-28-26)21-12-8-18-29(19-21)24(30)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,16-17,21H,7-8,11-12,15,18-19H2,1H3
InChIKeyMQRLXPBFNCZVFI-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.88
Rot. Bonds7

About 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one

1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one (PubChem CID 110255191) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
PubChem CID110255191
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
SMILESCOc1ccccc1-c1nccnc1C1CCCN(C(=O)CCCc2ccccc2)C1
InChIInChI=1S/C26H29N3O2/c1-31-23-14-6-5-13-22(23)26-25(27-16-17-28-26)21-12-8-18-29(19-21)24(30)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,16-17,21H,7-8,11-12,15,18-19H2,1H3
InChIKeyMQRLXPBFNCZVFI-UHFFFAOYSA-N
XLogP4.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95818890
3-(4-fluorophenyl)-1-[(3S)-3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95819416
2-(1H-indol-3-yl)-1-[(3R)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819209
1-[(3S)-3-[6-(2-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 95809333
2-(dimethylamino)-1-[(3S)-3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819329
1-[3-[3-(4-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255005
2-(4-fluorophenyl)-1-[3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255072
1-[3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255007
1-[(3R)-3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-4-phenylbutan-1-one
CID 100756830
1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-5-phenylpentan-1-one
CID 70721040
1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95810928
1-[(3R)-3-[3-(2-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821902

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one (CID 110255191) is 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one is COc1ccccc1-c1nccnc1C1CCCN(C(=O)CCCc2ccccc2)C1.
What is the InChIKey of 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is MQRLXPBFNCZVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-31-23-14-6-5-13-22(23)26-25(27-16-17-28-26)21-12-8-18-29(19-21)24(30)15-7-11-20-9-3-2-4-10-20/h2-6,9-10,13-14,16-17,21H,7-8,11-12,15,18-19H2,1H3.
What are the key properties of 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one?
1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 110255191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).