3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C43H51N4O8P — CID 24866794

About 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 24866794) has the molecular formula C43H51N4O8P and a molecular weight of 782.88 g/mol. Its IUPAC name is 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• PubChem CID: 24866794
• Molecular Formula: C43H51N4O8P
• Molecular Weight: 782.88 g/mol
• Exact Mass: 782.34
• IUPAC Name: 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
• SMILES: C=C[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C12CC[C@@H](C(n3ccc(=O)[nH]c3=O)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C43H51N4O8P/c1-8-37(53-43(31-13-10-9-11-14-31,32-15-19-34(50-6)20-16-32)33-17-21-35(51-7)22-18-33)42-25-23-36(40(54-42)46-27-24-38(48)45-41(46)49)39(42)55-56(52-28-12-26-44)47(29(2)3)30(4)5/h8-11,13-22,24,27,29-30,36-37,39-40H,1,12,23,25,28H2,2-7H3,(H,45,48,49)/t36-,37-,39-,40?,42?,56?/m1/s1
• InChIKey: QWXNBOIWDXPINX-RMRXOEBVSA-N
• XLogP: 7.46
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.88
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 24866794) is 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is C=C[C@@H](OC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1)C12CC[C@@H](C(n3ccc(=O)[nH]c3=O)O1)[C@H]2OP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

The InChIKey is QWXNBOIWDXPINX-RMRXOEBVSA-N. The full InChI is InChI=1S/C43H51N4O8P/c1-8-37(53-43(31-13-10-9-11-14-31,32-15-19-34(50-6)20-16-32)33-17-21-35(51-7)22-18-33)42-25-23-36(40(54-42)46-27-24-38(48)45-41(46)49)39(42)55-56(52-28-12-26-44)47(29(2)3)30(4)5/h8-11,13-22,24,27,29-30,36-37,39-40H,1,12,23,25,28H2,2-7H3,(H,45,48,49)/t36-,37-,39-,40?,42?,56?/m1/s1.

What are the key properties of 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?

3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 782.88 g/mol, XLogP of 7.46, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4R,7R)-1-[(1R)-1-[bis(4-methoxyphenyl)-phenylmethoxy]prop-2-enyl]-3-(2,4-dioxopyrimidin-1-yl)-2-oxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 24866794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).