2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone

C29H35ClN4O3 — CID 124946705

IUPAC2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cnn(Cc3ccccc3)c2)CCO1)N1CCCCC1
InChIInChI=1S/C29H35ClN4O3/c30-26-9-11-27(12-10-26)36-23-29(17-28(35)33-13-5-2-6-14-33)22-32(15-16-37-29)19-25-18-31-34(21-25)20-24-7-3-1-4-8-24/h1,3-4,7-12,18,21H,2,5-6,13-17,19-20,22-23H2/t29-/m1/s1
InChIKeyCAFVSUBVJPHILU-GDLZYMKVSA-N
MW523.08 g/mol
LogP4.64
Rot. Bonds9

About 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone

2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone (PubChem CID 124946705) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
PubChem CID124946705
Molecular FormulaC29H35ClN4O3
Molecular Weight523.08 g/mol
Exact Mass522.24
IUPAC Name2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
SMILESO=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cnn(Cc3ccccc3)c2)CCO1)N1CCCCC1
InChIInChI=1S/C29H35ClN4O3/c30-26-9-11-27(12-10-26)36-23-29(17-28(35)33-13-5-2-6-14-33)22-32(15-16-37-29)19-25-18-31-34(21-25)20-24-7-3-1-4-8-24/h1,3-4,7-12,18,21H,2,5-6,13-17,19-20,22-23H2/t29-/m1/s1
InChIKeyCAFVSUBVJPHILU-GDLZYMKVSA-N
XLogP4.64
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.08
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(5-fluoro-2-pyridinyl)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124963142
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124990663
2-[2-[(4-chlorophenoxy)methyl]-4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081835
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(cyclopropylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 125018103
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methyl-3-pyridinyl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081818
2-[2-[(4-chlorophenoxy)methyl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081849
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 110081801
2-[2-[(4-chlorophenoxy)methyl]-4-[(2,5-difluorophenyl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 132773624
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-(1H-indol-4-ylmethyl)morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125026614
2-[2-[(4-fluorophenoxy)methyl]-4-(pyridin-3-ylmethyl)morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082173
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone (CID 124946705) is 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone is O=C(C[C@]1(COc2ccc(Cl)cc2)CN(Cc2cnn(Cc3ccccc3)c2)CCO1)N1CCCCC1.
What is the InChIKey of 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
The InChIKey is CAFVSUBVJPHILU-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c30-26-9-11-27(12-10-26)36-23-29(17-28(35)33-13-5-2-6-14-33)22-32(15-16-37-29)19-25-18-31-34(21-25)20-24-7-3-1-4-8-24/h1,3-4,7-12,18,21H,2,5-6,13-17,19-20,22-23H2/t29-/m1/s1.
What are the key properties of 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone?
2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone has a molecular weight of 523.08 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[(1-benzylpyrazol-4-yl)methyl]-2-[(4-chlorophenoxy)methyl]morpholin-2-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 124946705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).