2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

C27H40ClN5O3 — CID 124987794

IUPAC2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C27H40ClN5O3/c1-20(2)33-22(4)25(21(3)29-33)17-31-14-15-36-27(18-31,19-35-24-8-6-23(28)7-9-24)16-26(34)32-12-10-30(5)11-13-32/h6-9,20H,10-19H2,1-5H3/t27-/m0/s1
InChIKeyOIOHOPXQPVEWHW-MHZLTWQESA-N
MW518.10 g/mol
LogP3.55
Rot. Bonds8

About 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 124987794) has the molecular formula C27H40ClN5O3 and a molecular weight of 518.10 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID124987794
Molecular FormulaC27H40ClN5O3
Molecular Weight518.10 g/mol
Exact Mass517.28
IUPAC Name2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1
InChIInChI=1S/C27H40ClN5O3/c1-20(2)33-22(4)25(21(3)29-33)17-31-14-15-36-27(18-31,19-35-24-8-6-23(28)7-9-24)16-26(34)32-12-10-30(5)11-13-32/h6-9,20H,10-19H2,1-5H3/t27-/m0/s1
InChIKeyOIOHOPXQPVEWHW-MHZLTWQESA-N
XLogP3.55
TPSA63.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.10
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

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-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide
CID 110081882
2-[(2S)-2-[(3-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]acetamide
CID 124995316
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-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081835
2-[(2S)-2-[(4-fluorophenoxy)methyl]-4-[(2-propan-2-ylpyrazol-3-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 124975176
2-[2-[(4-chlorophenoxy)methyl]-4-[[2-(3-chlorophenoxy)phenyl]methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110081817
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025465
2-[(2R)-2-[(4-chlorophenoxy)methyl]-4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 125025464
2-[2-[(4-chlorophenoxy)methyl]-4-[(5-methylthiophen-2-yl)methyl]morpholin-2-yl]-1-morpholin-4-ylethanone
CID 110081801
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-(1,3-thiazol-2-ylmethyl)morpholin-2-yl]-1-piperidin-1-ylethanone
CID 124990663
2-[4-[(1-ethylimidazol-2-yl)methyl]-2-[(4-fluorophenoxy)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 110082166

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 124987794) is 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is Cc1nn(C(C)C)c(C)c1CN1CCO[C@@](COc2ccc(Cl)cc2)(CC(=O)N2CCN(C)CC2)C1.
What is the InChIKey of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OIOHOPXQPVEWHW-MHZLTWQESA-N. The full InChI is InChI=1S/C27H40ClN5O3/c1-20(2)33-22(4)25(21(3)29-33)17-31-14-15-36-27(18-31,19-35-24-8-6-23(28)7-9-24)16-26(34)32-12-10-30(5)11-13-32/h6-9,20H,10-19H2,1-5H3/t27-/m0/s1.
What are the key properties of 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 518.10 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-chlorophenoxy)methyl]-4-[(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)methyl]morpholin-2-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 124987794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).