1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one

C25H27N3O2 — CID 95818890

IUPAC1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccccc1-c1nccnc1[C@H]1CCCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C25H27N3O2/c1-30-22-12-6-5-11-21(22)25-24(26-15-16-27-25)20-10-7-17-28(18-20)23(29)14-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,15-16,20H,7,10,13-14,17-18H2,1H3/t20-/m0/s1
InChIKeyHUMPSTMMHHFZOX-FQEVSTJZSA-N
MW401.51 g/mol
LogP4.49
Rot. Bonds6

About 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one

1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one (PubChem CID 95818890) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
PubChem CID95818890
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
SMILESCOc1ccccc1-c1nccnc1[C@H]1CCCN(C(=O)CCc2ccccc2)C1
InChIInChI=1S/C25H27N3O2/c1-30-22-12-6-5-11-21(22)25-24(26-15-16-27-25)20-10-7-17-28(18-20)23(29)14-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,15-16,20H,7,10,13-14,17-18H2,1H3/t20-/m0/s1
InChIKeyHUMPSTMMHHFZOX-FQEVSTJZSA-N
XLogP4.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
CID 110255191
3-(4-fluorophenyl)-1-[(3S)-3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95819416
1-[3-[3-(4-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255005
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
1-[3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 110255007
1-[(3S)-3-[3-(2-methylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95810928
3-(4-fluorophenyl)-1-[(3S)-3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95819418
2-(dimethylamino)-1-[(3S)-3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95819329
3-phenyl-1-[(3R)-3-[3-(2-propan-2-ylimidazol-1-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 95810931
2-(4-fluorophenyl)-1-[3-[3-(2-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110255072
1-[(3S)-3-[6-(3-methoxyphenyl)-2-pyridinyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95809371

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one (CID 95818890) is 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one is COc1ccccc1-c1nccnc1[C@H]1CCCN(C(=O)CCc2ccccc2)C1.
What is the InChIKey of 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is HUMPSTMMHHFZOX-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-30-22-12-6-5-11-21(22)25-24(26-15-16-27-25)20-10-7-17-28(18-20)23(29)14-13-19-8-3-2-4-9-19/h2-6,8-9,11-12,15-16,20H,7,10,13-14,17-18H2,1H3/t20-/m0/s1.
What are the key properties of 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one?
1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[3-(2-methoxyphenyl)pyrazin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 95818890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).