(4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium

C30H44N5O4S+ — CID 177052442

About (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium

(4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium (PubChem CID 177052442) has the molecular formula C30H44N5O4S+ and a molecular weight of 570.78 g/mol. Its IUPAC name is (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium.

Molecular Properties

• Compound Name: (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium
• PubChem CID: 177052442
• Molecular Formula: C30H44N5O4S+
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.31
• IUPAC Name: (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium
• SMILES: NC1CCN([S+](O)N2CCC(CN3CCC(OCC#Cc4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)CC1
• InChI: InChI=1S/C30H43N5O4S/c31-26-11-19-35(20-12-26)40(38)34-17-9-24(10-18-34)22-33-15-13-27(14-16-33)39-21-1-2-23-3-5-25(6-4-23)28-7-8-29(36)32-30(28)37/h3-6,24,26-28,38H,7-22,31H2/p+1
• InChIKey: ABHDOZIYCTXMNN-UHFFFAOYSA-O
• XLogP: 2.10
• TPSA: 111.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium?

The IUPAC name of (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium (CID 177052442) is (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium.

What is the SMILES notation for (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium?

The canonical SMILES for (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium is NC1CCN([S+](O)N2CCC(CN3CCC(OCC#Cc4ccc(C5CCC(=O)NC5=O)cc4)CC3)CC2)CC1.

What is the InChIKey of (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium?

The InChIKey is ABHDOZIYCTXMNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H43N5O4S/c31-26-11-19-35(20-12-26)40(38)34-17-9-24(10-18-34)22-33-15-13-27(14-16-33)39-21-1-2-23-3-5-25(6-4-23)28-7-8-29(36)32-30(28)37/h3-6,24,26-28,38H,7-22,31H2/p+1.

What are the key properties of (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium?

(4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium has a molecular weight of 570.78 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-aminopiperidin-1-yl)-[4-[[4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]piperidin-1-yl]methyl]piperidin-1-yl]-hydroxysulfanium is sourced from PubChem (CID 177052442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).