acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate

C28H40N6O5 — CID 142929433

About acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate

acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate (PubChem CID 142929433) has the molecular formula C28H40N6O5 and a molecular weight of 540.67 g/mol. Its IUPAC name is acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate
• PubChem CID: 142929433
• Molecular Formula: C28H40N6O5
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.31
• IUPAC Name: acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate
• SMILES: CC=O.CNCC1CN(c2ccc3c(c2)CCCc2c(N4CCN(C(=O)OC(C)(C)C)CC4)n[nH]c2-3)C(=O)O1
• InChI: InChI=1S/C26H36N6O4.C2H4O/c1-26(2,3)36-24(33)31-12-10-30(11-13-31)23-21-7-5-6-17-14-18(8-9-20(17)22(21)28-29-23)32-16-19(15-27-4)35-25(32)34;1-2-3/h8-9,14,19,27H,5-7,10-13,15-16H2,1-4H3,(H,28,29);2H,1H3
• InChIKey: XFEUMXKQXHUSQL-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 120.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate?

The IUPAC name of acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate (CID 142929433) is acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate?

The canonical SMILES for acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate is CC=O.CNCC1CN(c2ccc3c(c2)CCCc2c(N4CCN(C(=O)OC(C)(C)C)CC4)n[nH]c2-3)C(=O)O1.

What is the InChIKey of acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate?

The InChIKey is XFEUMXKQXHUSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O4.C2H4O/c1-26(2,3)36-24(33)31-12-10-30(11-13-31)23-21-7-5-6-17-14-18(8-9-20(17)22(21)28-29-23)32-16-19(15-27-4)35-25(32)34;1-2-3/h8-9,14,19,27H,5-7,10-13,15-16H2,1-4H3,(H,28,29);2H,1H3.

What are the key properties of acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate?

acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;tert-butyl 4-[12-[5-(methylaminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-3,4-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 142929433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).