[5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C74H87N4O14P — CID 140837385

About [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 140837385) has the molecular formula C74H87N4O14P and a molecular weight of 1287.50 g/mol. Its IUPAC name is [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• PubChem CID: 140837385
• Molecular Formula: C74H87N4O14P
• Molecular Weight: 1287.50 g/mol
• Exact Mass: 1286.60
• IUPAC Name: [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
• SMILES: COc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C74H87N4O14P/c1-49(2)78(50(3)4)93(87-43-19-39-75)88-48-72(47-86-73(52-20-15-13-16-21-52,53-24-28-55(84-11)29-25-53)54-26-30-56(85-12)31-27-54)37-41-77(42-38-72)65(79)22-17-14-18-40-76-66(80)51-23-34-60-59(44-51)67(81)92-74(60)61-35-32-57(89-68(82)70(5,6)7)45-63(61)91-64-46-58(33-36-62(64)74)90-69(83)71(8,9)10/h13,15-16,20-21,23-36,44-46,49-50H,14,17-19,22,37-38,40-43,47-48H2,1-12H3,(H,76,80)
• InChIKey: PLEIOXITBHVJKE-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 210.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.50
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The IUPAC name of [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 140837385) is [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is COc1ccc(C(OCC2(COP(OCCC#N)N(C(C)C)C(C)C)CCN(C(=O)CCCCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(OC(=O)C(C)(C)C)cc4Oc4cc(OC(=O)C(C)(C)C)ccc43)CC2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

The InChIKey is PLEIOXITBHVJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H87N4O14P/c1-49(2)78(50(3)4)93(87-43-19-39-75)88-48-72(47-86-73(52-20-15-13-16-21-52,53-24-28-55(84-11)29-25-53)54-26-30-56(85-12)31-27-54)37-41-77(42-38-72)65(79)22-17-14-18-40-76-66(80)51-23-34-60-59(44-51)67(81)92-74(60)61-35-32-57(89-68(82)70(5,6)7)45-63(61)91-64-46-58(33-36-62(64)74)90-69(83)71(8,9)10/h13,15-16,20-21,23-36,44-46,49-50H,14,17-19,22,37-38,40-43,47-48H2,1-12H3,(H,76,80).

What are the key properties of [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?

[5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 1287.50 g/mol, XLogP of 14.38, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[4-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 140837385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).