1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

C26H27N3O3 — CID 158915406

IUPAC1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Cc2ccccc2)C1
InChIInChI=1S/C26H27N3O3/c1-3-26(31)29-13-7-10-22(18-29)32-25-15-20(21-16-27-28(2)17-21)11-12-23(25)24(30)14-19-8-5-4-6-9-19/h3-6,8-9,11-12,15-17,22H,1,7,10,13-14,18H2,2H3/t22-/m1/s1
InChIKeyUUVOCPMRHBCNKJ-JOCHJYFZSA-N
MW429.52 g/mol
LogP4.07
Rot. Bonds7

About 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158915406) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
PubChem CID158915406
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Cc2ccccc2)C1
InChIInChI=1S/C26H27N3O3/c1-3-26(31)29-13-7-10-22(18-29)32-25-15-20(21-16-27-28(2)17-21)11-12-23(25)24(30)14-19-8-5-4-6-9-19/h3-6,8-9,11-12,15-17,22H,1,7,10,13-14,18H2,2H3/t22-/m1/s1
InChIKeyUUVOCPMRHBCNKJ-JOCHJYFZSA-N
XLogP4.07
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one (CID 158915406) is 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](Oc2cc(-c3cnn(C)c3)ccc2C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is UUVOCPMRHBCNKJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-3-26(31)29-13-7-10-22(18-29)32-25-15-20(21-16-27-28(2)17-21)11-12-23(25)24(30)14-19-8-5-4-6-9-19/h3-6,8-9,11-12,15-17,22H,1,7,10,13-14,18H2,2H3/t22-/m1/s1.
What are the key properties of 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 429.52 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[5-(1-methylpyrazol-4-yl)-2-(2-phenylacetyl)phenoxy]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158915406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).