1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

C18H30N4O3 — CID 72868015

IUPAC1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1
InChIInChI=1S/C18H30N4O3/c1-15-11-19-22(12-15)14-18(24)21-5-4-17(16(13-21)3-2-8-23)20-6-9-25-10-7-20/h11-12,16-17,23H,2-10,13-14H2,1H3/t16-,17+/m1/s1
InChIKeyDCJYJSRHWACMTO-SJORKVTESA-N
MW350.46 g/mol
LogP0.51
Rot. Bonds6

About 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone

1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (PubChem CID 72868015) has the molecular formula C18H30N4O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
PubChem CID72868015
Molecular FormulaC18H30N4O3
Molecular Weight350.46 g/mol
Exact Mass350.23
IUPAC Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
SMILESCc1cnn(CC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1
InChIInChI=1S/C18H30N4O3/c1-15-11-19-22(12-15)14-18(24)21-5-4-17(16(13-21)3-2-8-23)20-6-9-25-10-7-20/h11-12,16-17,23H,2-10,13-14H2,1H3/t16-,17+/m1/s1
InChIKeyDCJYJSRHWACMTO-SJORKVTESA-N
XLogP0.51
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone (CID 72868015) is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is Cc1cnn(CC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
The InChIKey is DCJYJSRHWACMTO-SJORKVTESA-N. The full InChI is InChI=1S/C18H30N4O3/c1-15-11-19-22(12-15)14-18(24)21-5-4-17(16(13-21)3-2-8-23)20-6-9-25-10-7-20/h11-12,16-17,23H,2-10,13-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone?
1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone has a molecular weight of 350.46 g/mol, XLogP of 0.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone is sourced from PubChem (CID 72868015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).