1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

C25H29N3O3 — CID 55509844

IUPAC1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCOc1cccc(C2CCCN2C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1
InChIInChI=1S/C25H29N3O3/c1-17(2)18-9-11-19(12-10-18)25-26-23(31-27-25)13-14-24(29)28-15-5-8-22(28)20-6-4-7-21(16-20)30-3/h4,6-7,9-12,16-17,22H,5,8,13-15H2,1-3H3
InChIKeyMQOLQHKKAMEGSV-UHFFFAOYSA-N
MW419.53 g/mol
LogP5.16
Rot. Bonds7

About 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (PubChem CID 55509844) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
PubChem CID55509844
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
SMILESCOc1cccc(C2CCCN2C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1
InChIInChI=1S/C25H29N3O3/c1-17(2)18-9-11-19(12-10-18)25-26-23(31-27-25)13-14-24(29)28-15-5-8-22(28)20-6-4-7-21(16-20)30-3/h4,6-7,9-12,16-17,22H,5,8,13-15H2,1-3H3
InChIKeyMQOLQHKKAMEGSV-UHFFFAOYSA-N
XLogP5.16
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The IUPAC name of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one (CID 55509844) is 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The canonical SMILES for 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is COc1cccc(C2CCCN2C(=O)CCc2nc(-c3ccc(C(C)C)cc3)no2)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
The InChIKey is MQOLQHKKAMEGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)18-9-11-19(12-10-18)25-26-23(31-27-25)13-14-24(29)28-15-5-8-22(28)20-6-4-7-21(16-20)30-3/h4,6-7,9-12,16-17,22H,5,8,13-15H2,1-3H3.
What are the key properties of 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one?
1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one has a molecular weight of 419.53 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one is sourced from PubChem (CID 55509844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).