3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C42H53N4O9P — CID 172652818

IUPAC3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@]23O[C@@H](N4CC(C)C(=O)NC4=O)[C@H](O[C@H]2C)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H53N4O9P/c1-27(2)46(28(3)4)56(52-24-12-23-43)55-37-36-39(45-25-29(5)38(47)44-40(45)48)54-41(37,30(6)53-36)26-51-42(31-13-10-9-11-14-31,32-15-19-34(49-7)20-16-32)33-17-21-35(50-8)22-18-33/h9-11,13-22,27-30,36-37,39H,12,24-26H2,1-8H3,(H,44,47,48)/t29?,30-,36+,37-,39+,41-,56?/m0/s1
InChIKeyZUYQWQVLAUPXMP-BHZUPBJBSA-N
MW788.88 g/mol
LogP6.74
Rot. Bonds17

About 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 172652818) has the molecular formula C42H53N4O9P and a molecular weight of 788.88 g/mol. Its IUPAC name is 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID172652818
Molecular FormulaC42H53N4O9P
Molecular Weight788.88 g/mol
Exact Mass788.36
IUPAC Name3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCOc1ccc(C(OC[C@]23O[C@@H](N4CC(C)C(=O)NC4=O)[C@H](O[C@H]2C)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C42H53N4O9P/c1-27(2)46(28(3)4)56(52-24-12-23-43)55-37-36-39(45-25-29(5)38(47)44-40(45)48)54-41(37,30(6)53-36)26-51-42(31-13-10-9-11-14-31,32-15-19-34(49-7)20-16-32)33-17-21-35(50-8)22-18-33/h9-11,13-22,27-30,36-37,39H,12,24-26H2,1-8H3,(H,44,47,48)/t29?,30-,36+,37-,39+,41-,56?/m0/s1
InChIKeyZUYQWQVLAUPXMP-BHZUPBJBSA-N
XLogP6.74
TPSA141.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.88
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 172652818) is 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is COc1ccc(C(OC[C@]23O[C@@H](N4CC(C)C(=O)NC4=O)[C@H](O[C@H]2C)[C@@H]3OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is ZUYQWQVLAUPXMP-BHZUPBJBSA-N. The full InChI is InChI=1S/C42H53N4O9P/c1-27(2)46(28(3)4)56(52-24-12-23-43)55-37-36-39(45-25-29(5)38(47)44-40(45)48)54-41(37,30(6)53-36)26-51-42(31-13-10-9-11-14-31,32-15-19-34(49-7)20-16-32)33-17-21-35(50-8)22-18-33/h9-11,13-22,27-30,36-37,39H,12,24-26H2,1-8H3,(H,44,47,48)/t29?,30-,36+,37-,39+,41-,56?/m0/s1.
What are the key properties of 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 788.88 g/mol, XLogP of 6.74, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R,4R,6S,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-6-methyl-3-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 172652818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).