2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone

C23H32N4O3 — CID 155508862

IUPAC2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C23H32N4O3/c1-18-7-6-8-20(13-18)30-17-22(28)27-11-12-29-21(16-26-9-4-3-5-10-26)23(27)19-14-24-25(2)15-19/h6-8,13-15,21,23H,3-5,9-12,16-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyVRHCQSICJPFCOO-GMAHTHKFSA-N
MW412.53 g/mol
LogP2.56
Rot. Bonds6

About 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone

2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone (PubChem CID 155508862) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
PubChem CID155508862
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C23H32N4O3/c1-18-7-6-8-20(13-18)30-17-22(28)27-11-12-29-21(16-26-9-4-3-5-10-26)23(27)19-14-24-25(2)15-19/h6-8,13-15,21,23H,3-5,9-12,16-17H2,1-2H3/t21-,23-/m0/s1
InChIKeyVRHCQSICJPFCOO-GMAHTHKFSA-N
XLogP2.56
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-phenylethanone
CID 155495620
4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
CID 155507556
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155495820
[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-(3-methyl-2-pyridinyl)methanone
CID 155507859
(2-fluoro-6-methylphenyl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155499744
(3-fluoro-2-methylphenyl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155505512
(1-methylpiperidin-4-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155506386
2-methyl-N-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]propanamide
CID 155505081
(2-ethylpyrazol-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155503181
3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 155497432
[1-(methoxymethyl)cyclobutyl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155510223
(3-methyloxetan-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155505259

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone (CID 155508862) is 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone is Cc1cccc(OCC(=O)N2CCO[C@@H](CN3CCCCC3)[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
The InChIKey is VRHCQSICJPFCOO-GMAHTHKFSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18-7-6-8-20(13-18)30-17-22(28)27-11-12-29-21(16-26-9-4-3-5-10-26)23(27)19-14-24-25(2)15-19/h6-8,13-15,21,23H,3-5,9-12,16-17H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone?
2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone has a molecular weight of 412.53 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone is sourced from PubChem (CID 155508862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).