[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate

C30H37N3O6 — CID 13136792

About [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate

[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 13136792) has the molecular formula C30H37N3O6 and a molecular weight of 535.64 g/mol. Its IUPAC name is [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
• PubChem CID: 13136792
• Molecular Formula: C30H37N3O6
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.27
• IUPAC Name: [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate
• SMILES: O=C(OCCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(OC(=O)C2CCCc3ccccc32)cc1
• InChI: InChI=1S/C30H37N3O6/c34-28(33-17-19-37-20-18-33)22-32-14-12-31(13-15-32)16-21-38-29(35)24-8-10-25(11-9-24)39-30(36)27-7-3-5-23-4-1-2-6-26(23)27/h1-2,4,6,8-11,27H,3,5,7,12-22H2
• InChIKey: BWUCRZWJEWWGQY-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 88.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The IUPAC name of [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 13136792) is [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate.

What is the SMILES notation for [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The canonical SMILES for [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate is O=C(OCCN1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(OC(=O)C2CCCc3ccccc32)cc1.

What is the InChIKey of [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?

The InChIKey is BWUCRZWJEWWGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O6/c34-28(33-17-19-37-20-18-33)22-32-14-12-31(13-15-32)16-21-38-29(35)24-8-10-25(11-9-24)39-30(36)27-7-3-5-23-4-1-2-6-26(23)27/h1-2,4,6,8-11,27H,3,5,7,12-22H2.

What are the key properties of [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate?

[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 535.64 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]ethoxycarbonyl]phenyl] 1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 13136792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).