2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate

C33H48N4O7 — CID 44603290

About 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate

2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate (PubChem CID 44603290) has the molecular formula C33H48N4O7 and a molecular weight of 612.77 g/mol. Its IUPAC name is 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate
• PubChem CID: 44603290
• Molecular Formula: C33H48N4O7
• Molecular Weight: 612.77 g/mol
• Exact Mass: 612.35
• IUPAC Name: 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate
• SMILES: O=C(CCC1(CCOC(=O)N2CCN(c3ccccc3)CC2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1
• InChI: InChI=1S/C33H48N4O7/c38-30(34-9-10-35-15-18-40-19-16-35)6-7-32(42-33(44-43-32)27-21-25-20-26(23-27)24-28(33)22-25)8-17-41-31(39)37-13-11-36(12-14-37)29-4-2-1-3-5-29/h1-5,25-28H,6-24H2,(H,34,38)
• InChIKey: WOSOMCXMIAMDMD-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 102.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate?

The IUPAC name of 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate (CID 44603290) is 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate.

What is the SMILES notation for 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate?

The canonical SMILES for 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate is O=C(CCC1(CCOC(=O)N2CCN(c3ccccc3)CC2)OOC2(O1)C1CC3CC(C1)CC2C3)NCCN1CCOCC1.

What is the InChIKey of 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate?

The InChIKey is WOSOMCXMIAMDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O7/c38-30(34-9-10-35-15-18-40-19-16-35)6-7-32(42-33(44-43-32)27-21-25-20-26(23-27)24-28(33)22-25)8-17-41-31(39)37-13-11-36(12-14-37)29-4-2-1-3-5-29/h1-5,25-28H,6-24H2,(H,34,38).

What are the key properties of 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate?

2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate has a molecular weight of 612.77 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-morpholin-4-ylethylamino)-3-oxopropyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl 4-phenylpiperazine-1-carboxylate is sourced from PubChem (CID 44603290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).