1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C18H29N3O3 — CID 72845002

IUPAC1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cnn(C)c2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H29N3O3/c1-14-12-21(17(22)4-3-15-11-19-20(2)13-15)8-7-18(14,23)16-5-9-24-10-6-16/h11,13-14,16,23H,3-10,12H2,1-2H3/t14-,18+/m1/s1
InChIKeyWMQIIAJUQGYMFB-KDOFPFPSSA-N
MW335.45 g/mol
LogP1.38
Rot. Bonds4

About 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 72845002) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID72845002
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cnn(C)c2)CC[C@@]1(O)C1CCOCC1
InChIInChI=1S/C18H29N3O3/c1-14-12-21(17(22)4-3-15-11-19-20(2)13-15)8-7-18(14,23)16-5-9-24-10-6-16/h11,13-14,16,23H,3-10,12H2,1-2H3/t14-,18+/m1/s1
InChIKeyWMQIIAJUQGYMFB-KDOFPFPSSA-N
XLogP1.38
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 72845002) is 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is C[C@@H]1CN(C(=O)CCc2cnn(C)c2)CC[C@@]1(O)C1CCOCC1.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is WMQIIAJUQGYMFB-KDOFPFPSSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-14-12-21(17(22)4-3-15-11-19-20(2)13-15)8-7-18(14,23)16-5-9-24-10-6-16/h11,13-14,16,23H,3-10,12H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 335.45 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 72845002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).