4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one

C18H31N5O2 — CID 155507556

IUPAC4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
SMILESCn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)CCCN)cn1
InChIInChI=1S/C18H31N5O2/c1-21-13-15(12-20-21)18-16(14-22-8-3-2-4-9-22)25-11-10-23(18)17(24)6-5-7-19/h12-13,16,18H,2-11,14,19H2,1H3/t16-,18-/m0/s1
InChIKeyYCHLATNIBIHAIE-WMZOPIPTSA-N
MW349.48 g/mol
LogP0.91
Rot. Bonds6

About 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one

4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one (PubChem CID 155507556) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
PubChem CID155507556
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one
SMILESCn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)CCCN)cn1
InChIInChI=1S/C18H31N5O2/c1-21-13-15(12-20-21)18-16(14-22-8-3-2-4-9-22)25-11-10-23(18)17(24)6-5-7-19/h12-13,16,18H,2-11,14,19H2,1H3/t16-,18-/m0/s1
InChIKeyYCHLATNIBIHAIE-WMZOPIPTSA-N
XLogP0.91
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 50.91
H-Bond Donors ≤ 51
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]-3-methylsulfonylpropan-1-one
CID 155502215
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-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]butan-1-one
CID 155505419
(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
1,1-dimethyl-3-[2-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]-2-oxoethyl]urea
CID 155505891
2-(3-methylphenoxy)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155508862
2-(3,5-dimethylpyrazol-1-yl)-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]ethanone
CID 155495820
(3-methyloxetan-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155505259
(2-ethylpyrazol-3-yl)-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155503181
[1-(methoxymethyl)cyclobutyl]-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]methanone
CID 155510223
2-(methylamino)-1-[(2S,3S)-2-[(4-methyl-1,4-diazepan-1-yl)methyl]-3-(1-methylpyrazol-4-yl)morpholin-4-yl]ethanone;dihydrochloride
CID 155940134

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one?
The IUPAC name of 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one (CID 155507556) is 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one is Cn1cc([C@H]2[C@H](CN3CCCCC3)OCCN2C(=O)CCCN)cn1.
What is the InChIKey of 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one?
The InChIKey is YCHLATNIBIHAIE-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-21-13-15(12-20-21)18-16(14-22-8-3-2-4-9-22)25-11-10-23(18)17(24)6-5-7-19/h12-13,16,18H,2-11,14,19H2,1H3/t16-,18-/m0/s1.
What are the key properties of 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one?
4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one has a molecular weight of 349.48 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2S,3S)-3-(1-methylpyrazol-4-yl)-2-(piperidin-1-ylmethyl)morpholin-4-yl]butan-1-one is sourced from PubChem (CID 155507556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).