1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C21H36N4O3 — CID 72917284

IUPAC1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1
InChIInChI=1S/C21H36N4O3/c1-16-19(17(2)23(3)22-16)6-7-21(27)25-9-8-20(18(15-25)5-4-12-26)24-10-13-28-14-11-24/h18,20,26H,4-15H2,1-3H3/t18-,20+/m1/s1
InChIKeyLLXMNYKFRAVZAW-QUCCMNQESA-N
MW392.54 g/mol
LogP1.29
Rot. Bonds7

About 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 72917284) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID72917284
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1
InChIInChI=1S/C21H36N4O3/c1-16-19(17(2)23(3)22-16)6-7-21(27)25-9-8-20(18(15-25)5-4-12-26)24-10-13-28-14-11-24/h18,20,26H,4-15H2,1-3H3/t18-,20+/m1/s1
InChIKeyLLXMNYKFRAVZAW-QUCCMNQESA-N
XLogP1.29
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 51.29
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]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 72917284) is 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CC[C@H](N2CCOCC2)[C@H](CCCO)C1.
What is the InChIKey of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is LLXMNYKFRAVZAW-QUCCMNQESA-N. The full InChI is InChI=1S/C21H36N4O3/c1-16-19(17(2)23(3)22-16)6-7-21(27)25-9-8-20(18(15-25)5-4-12-26)24-10-13-28-14-11-24/h18,20,26H,4-15H2,1-3H3/t18-,20+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 392.54 g/mol, XLogP of 1.29, 7 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]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72917284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).