[3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C23H26N4O3 — CID 42300984

IUPAC[3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OC2CCN(Cc3cccc4nonc34)CC2)c1)N1CCCC1
InChIInChI=1S/C23H26N4O3/c28-23(27-11-1-2-12-27)17-5-3-7-20(15-17)29-19-9-13-26(14-10-19)16-18-6-4-8-21-22(18)25-30-24-21/h3-8,15,19H,1-2,9-14,16H2
InChIKeyNFWFRXPYPWBDLF-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.50
Rot. Bonds5

About [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 42300984) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID42300984
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name[3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(OC2CCN(Cc3cccc4nonc34)CC2)c1)N1CCCC1
InChIInChI=1S/C23H26N4O3/c28-23(27-11-1-2-12-27)17-5-3-7-20(15-17)29-19-9-13-26(14-10-19)16-18-6-4-8-21-22(18)25-30-24-21/h3-8,15,19H,1-2,9-14,16H2
InChIKeyNFWFRXPYPWBDLF-UHFFFAOYSA-N
XLogP3.50
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 42300984) is [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(OC2CCN(Cc3cccc4nonc34)CC2)c1)N1CCCC1.
What is the InChIKey of [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NFWFRXPYPWBDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c28-23(27-11-1-2-12-27)17-5-3-7-20(15-17)29-19-9-13-26(14-10-19)16-18-6-4-8-21-22(18)25-30-24-21/h3-8,15,19H,1-2,9-14,16H2.
What are the key properties of [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 406.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 42300984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).