[4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium

C29H41N4O4+ — CID 144954214

About [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium

[4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium (PubChem CID 144954214) has the molecular formula C29H41N4O4+ and a molecular weight of 509.67 g/mol. Its IUPAC name is [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium.

Molecular Properties

• Compound Name: [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium
• PubChem CID: 144954214
• Molecular Formula: C29H41N4O4+
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.31
• IUPAC Name: [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium
• SMILES: CC(C)c1noc(N2CCC(C[OH+]c3ccc(C4=CCC(C(=O)N5CC[C@H](CO)C5)CC4)cc3)CC2)n1
• InChI: InChI=1S/C29H40N4O4/c1-20(2)27-30-29(37-31-27)32-14-11-21(12-15-32)19-36-26-9-7-24(8-10-26)23-3-5-25(6-4-23)28(35)33-16-13-22(17-33)18-34/h3,7-10,20-22,25,34H,4-6,11-19H2,1-2H3/p+1/t22-,25?/m0/s1
• InChIKey: AMYYWZFDSOMIFU-XADRRFQNSA-O
• XLogP: 4.38
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

The IUPAC name of [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium (CID 144954214) is [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium.

What is the SMILES notation for [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

The canonical SMILES for [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium is CC(C)c1noc(N2CCC(C[OH+]c3ccc(C4=CCC(C(=O)N5CC[C@H](CO)C5)CC4)cc3)CC2)n1.

What is the InChIKey of [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

The InChIKey is AMYYWZFDSOMIFU-XADRRFQNSA-O. The full InChI is InChI=1S/C29H40N4O4/c1-20(2)27-30-29(37-31-27)32-14-11-21(12-15-32)19-36-26-9-7-24(8-10-26)23-3-5-25(6-4-23)28(35)33-16-13-22(17-33)18-34/h3,7-10,20-22,25,34H,4-6,11-19H2,1-2H3/p+1/t22-,25?/m0/s1.

What are the key properties of [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium?

[4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium has a molecular weight of 509.67 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(3S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl]cyclohexen-1-yl]phenyl]-[[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]methyl]oxidanium is sourced from PubChem (CID 144954214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).