(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone

C29H33N3O3 — CID 110150108

IUPAC(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
SMILESCc1cccc(Oc2cncc(C3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1
InChIInChI=1S/C29H33N3O3/c1-22-7-5-11-25(17-22)35-27-20-30-19-26(31-27)24-10-6-14-32(21-24)28(33)29(12-15-34-16-13-29)18-23-8-3-2-4-9-23/h2-5,7-9,11,17,19-20,24H,6,10,12-16,18,21H2,1H3
InChIKeyZBZIUMBCKJMYMV-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.32
Rot. Bonds6

About (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone

(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone (PubChem CID 110150108) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
PubChem CID110150108
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
SMILESCc1cccc(Oc2cncc(C3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1
InChIInChI=1S/C29H33N3O3/c1-22-7-5-11-25(17-22)35-27-20-30-19-26(31-27)24-10-6-14-32(21-24)28(33)29(12-15-34-16-13-29)18-23-8-3-2-4-9-23/h2-5,7-9,11,17,19-20,24H,6,10,12-16,18,21H2,1H3
InChIKeyZBZIUMBCKJMYMV-UHFFFAOYSA-N
XLogP5.32
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzyloxan-4-yl)-[(3R)-3-[6-(2-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 124950943
2-methoxy-1-[(3R)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95822522
2-methoxy-1-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95822523
2-(methylamino)-1-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95823516
[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822301
[(3R)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 95822300
(4-benzyl-1-methylpiperidin-4-yl)-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124992892
[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(2-morpholin-4-yl-4-pyridinyl)methanone
CID 110150697
oxan-4-yl-[(3R)-3-(6-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 95823108
2-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanol
CID 110256162
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687
[3-(imidazol-1-ylmethyl)phenyl]-[(3S)-3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 129457810

Frequently Asked Questions

What is the IUPAC name of (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone (CID 110150108) is (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone is Cc1cccc(Oc2cncc(C3CCCN(C(=O)C4(Cc5ccccc5)CCOCC4)C3)n2)c1.
What is the InChIKey of (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?
The InChIKey is ZBZIUMBCKJMYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-22-7-5-11-25(17-22)35-27-20-30-19-26(31-27)24-10-6-14-32(21-24)28(33)29(12-15-34-16-13-29)18-23-8-3-2-4-9-23/h2-5,7-9,11,17,19-20,24H,6,10,12-16,18,21H2,1H3.
What are the key properties of (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone?
(4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone has a molecular weight of 471.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzyloxan-4-yl)-[3-[6-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 110150108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).