[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone

C26H26N2O4 — CID 90504581

IUPAC[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIInChI=1S/C26H26N2O4/c29-25(28-12-8-19(9-13-28)14-18-4-2-1-3-5-18)26(10-11-26)24-16-22(32-27-24)20-6-7-21-23(15-20)31-17-30-21/h1-7,15-16,19H,8-14,17H2
InChIKeyBOEVOXYKBQVNKU-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.58
Rot. Bonds5

About [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone

[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone (PubChem CID 90504581) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone
PubChem CID90504581
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone
SMILESO=C(N1CCC(Cc2ccccc2)CC1)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1
InChIInChI=1S/C26H26N2O4/c29-25(28-12-8-19(9-13-28)14-18-4-2-1-3-5-18)26(10-11-26)24-16-22(32-27-24)20-6-7-21-23(15-20)31-17-30-21/h1-7,15-16,19H,8-14,17H2
InChIKeyBOEVOXYKBQVNKU-UHFFFAOYSA-N
XLogP4.58
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone?
The IUPAC name of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone (CID 90504581) is [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone is O=C(N1CCC(Cc2ccccc2)CC1)C1(c2cc(-c3ccc4c(c3)OCO4)on2)CC1.
What is the InChIKey of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone?
The InChIKey is BOEVOXYKBQVNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-25(28-12-8-19(9-13-28)14-18-4-2-1-3-5-18)26(10-11-26)24-16-22(32-27-24)20-6-7-21-23(15-20)31-17-30-21/h1-7,15-16,19H,8-14,17H2.
What are the key properties of [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone?
[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone has a molecular weight of 430.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropyl]-(4-benzylpiperidin-1-yl)methanone is sourced from PubChem (CID 90504581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).