[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone

C29H33N3O3 — CID 129453578

IUPAC[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4cccc(C)c4)C3)CCOCC2)cc1
InChIInChI=1S/C29H33N3O3/c1-21-8-10-24(11-9-21)29(12-17-34-18-13-29)28(33)32-16-4-6-23(20-32)26-27(31-15-14-30-26)35-25-7-3-5-22(2)19-25/h3,5,7-11,14-15,19,23H,4,6,12-13,16-18,20H2,1-2H3/t23-/m1/s1
InChIKeyBCKFFOXLHJVWQN-HSZRJFAPSA-N
MW471.60 g/mol
LogP5.34
Rot. Bonds5

About [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone

[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone (PubChem CID 129453578) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
PubChem CID129453578
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
SMILESCc1ccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4cccc(C)c4)C3)CCOCC2)cc1
InChIInChI=1S/C29H33N3O3/c1-21-8-10-24(11-9-21)29(12-17-34-18-13-29)28(33)32-16-4-6-23(20-32)26-27(31-15-14-30-26)35-25-7-3-5-22(2)19-25/h3,5,7-11,14-15,19,23H,4,6,12-13,16-18,20H2,1-2H3/t23-/m1/s1
InChIKeyBCKFFOXLHJVWQN-HSZRJFAPSA-N
XLogP5.34
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone with MolForge

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Related Compounds

[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
1-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821922
[(3S)-3-[3-(4-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 129454072
2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 175656534
3-chloro-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175656949
[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95822457
3-methoxy-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 110256428
[(3R)-3-[3-(4-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-(oxan-4-yl)methanone
CID 95823111
[3-[6-(3-methylphenyl)-2-pyridinyl]piperidin-1-yl]-(4-phenyloxan-4-yl)methanone
CID 110149301
(4-benzyloxan-4-yl)-[(3R)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129455687
1-[(3S)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95822131
1-[(3R)-3-[3-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 95822132

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone?
The IUPAC name of [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone (CID 129453578) is [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone is Cc1ccc(C2(C(=O)N3CCC[C@@H](c4nccnc4Oc4cccc(C)c4)C3)CCOCC2)cc1.
What is the InChIKey of [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone?
The InChIKey is BCKFFOXLHJVWQN-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-8-10-24(11-9-21)29(12-17-34-18-13-29)28(33)32-16-4-6-23(20-32)26-27(31-15-14-30-26)35-25-7-3-5-22(2)19-25/h3,5,7-11,14-15,19,23H,4,6,12-13,16-18,20H2,1-2H3/t23-/m1/s1.
What are the key properties of [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone?
[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone has a molecular weight of 471.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone is sourced from PubChem (CID 129453578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).