[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate

C28H32N4O6 — CID 66912344

About [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate

[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate (PubChem CID 66912344) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
• PubChem CID: 66912344
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
• SMILES: CCOc1cc(CN2CCC(Nc3nc4c(OC(=O)O)cccc4o3)CC2)cc(OCC)c1-n1cccc1
• InChI: InChI=1S/C28H32N4O6/c1-3-35-23-16-19(17-24(36-4-2)26(23)32-12-5-6-13-32)18-31-14-10-20(11-15-31)29-27-30-25-21(37-27)8-7-9-22(25)38-28(33)34/h5-9,12-13,16-17,20H,3-4,10-11,14-15,18H2,1-2H3,(H,29,30)(H,33,34)
• InChIKey: SDNLSNJGVDKGRW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 111.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate?

The IUPAC name of [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate (CID 66912344) is [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate?

The canonical SMILES for [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate is CCOc1cc(CN2CCC(Nc3nc4c(OC(=O)O)cccc4o3)CC2)cc(OCC)c1-n1cccc1.

What is the InChIKey of [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate?

The InChIKey is SDNLSNJGVDKGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-3-35-23-16-19(17-24(36-4-2)26(23)32-12-5-6-13-32)18-31-14-10-20(11-15-31)29-27-30-25-21(37-27)8-7-9-22(25)38-28(33)34/h5-9,12-13,16-17,20H,3-4,10-11,14-15,18H2,1-2H3,(H,29,30)(H,33,34).

What are the key properties of [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate?

[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate has a molecular weight of 520.59 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 66912344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).