[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

C29H40N4O4 — CID 123629947

About [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone

[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (PubChem CID 123629947) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

Molecular Properties

• Compound Name: [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• PubChem CID: 123629947
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone
• SMILES: CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCCC5CO)CC4)cc3)CC2)n1
• InChI: InChI=1S/C29H40N4O4/c1-20(2)27-30-29(37-31-27)32-16-13-21(14-17-32)19-36-26-11-9-23(10-12-26)22-5-7-24(8-6-22)28(35)33-15-3-4-25(33)18-34/h5,9-12,20-21,24-25,34H,3-4,6-8,13-19H2,1-2H3
• InChIKey: UVDLTEPTUPPNGL-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The IUPAC name of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone (CID 123629947) is [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone.

What is the SMILES notation for [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The canonical SMILES for [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is CC(C)c1noc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCCC5CO)CC4)cc3)CC2)n1.

What is the InChIKey of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

The InChIKey is UVDLTEPTUPPNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-20(2)27-30-29(37-31-27)32-16-13-21(14-17-32)19-36-26-11-9-23(10-12-26)22-5-7-24(8-6-22)28(35)33-15-3-4-25(33)18-34/h5,9-12,20-21,24-25,34H,3-4,6-8,13-19H2,1-2H3.

What are the key properties of [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone?

[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone has a molecular weight of 508.66 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methoxy]phenyl]cyclohex-3-en-1-yl]methanone is sourced from PubChem (CID 123629947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).