[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol

C42H71N4O8P — CID 167477800

IUPAC[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol
SMILESCC(C)(O)O.CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(CCc1ccc(C)n1C)OC)Oc1cccc(C#N)n1
InChIInChI=1S/C39H63N4O6P.C3H8O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-46-30-37(49-38-23-21-22-35(29-40)42-38)31-47-50(44)48-33-39(32-41,45-4)27-26-36-25-24-34(2)43(36)3;1-3(2,4)5/h21-25,37,44H,5-20,26-28,30-31,33H2,1-4H3;4-5H,1-2H3
InChIKeyFPUSNIVHWJFKGN-UHFFFAOYSA-N
MW791.02 g/mol
LogP9.13
Rot. Bonds31

About [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol

[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol (PubChem CID 167477800) has the molecular formula C42H71N4O8P and a molecular weight of 791.02 g/mol. Its IUPAC name is [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol.

Molecular Properties

Compound Name[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol
PubChem CID167477800
Molecular FormulaC42H71N4O8P
Molecular Weight791.02 g/mol
Exact Mass790.50
IUPAC Name[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol
SMILESCC(C)(O)O.CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(CCc1ccc(C)n1C)OC)Oc1cccc(C#N)n1
InChIInChI=1S/C39H63N4O6P.C3H8O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-46-30-37(49-38-23-21-22-35(29-40)42-38)31-47-50(44)48-33-39(32-41,45-4)27-26-36-25-24-34(2)43(36)3;1-3(2,4)5/h21-25,37,44H,5-20,26-28,30-31,33H2,1-4H3;4-5H,1-2H3
InChIKeyFPUSNIVHWJFKGN-UHFFFAOYSA-N
XLogP9.13
TPSA172.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.02
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(3-cyano-5-fluorophenyl)methoxy]-3-pentadecoxypropyl] hydrogen phosphite
CID 167478159
[4-[1-amino-5-(1-aminoethenyl)pyrrol-2-yl]-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite
CID 167477728
[2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] [5-[5-(N'-methanimidoylcarbamimidoyl)-1H-pyrrol-2-yl]oxolan-2-yl]methyl hydrogen phosphite;formonitrile;methanol
CID 167477903
6-pentoxypyridine-2-carbonitrile
CID 64594194
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate;formonitrile
CID 167477706
[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methoxybutyl] [2-[(6-cyano-3-pyridinyl)methoxy]-3-octadecoxypropyl] hydrogen phosphite;formonitrile
CID 167478020
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphate
CID 163980749
6-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxypyridine-2-carbonitrile
CID 166520206
6-[(2R)-1-octadecoxy-3-tri(propan-2-yl)silyloxypropan-2-yl]oxypyridazine-3-carbonitrile
CID 163259896
[4-(4-amino-1,2-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-2-methoxybutyl] [2-[(4-cyano-3-propan-2-yloxyphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
CID 167477622
6-(2-methylbutan-2-yloxy)pyridine-2-carbonitrile
CID 64593798
3-[(2R)-1-octadecoxy-3-trityloxypropan-2-yl]oxybenzonitrile
CID 167477562

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol?
The IUPAC name of [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol (CID 167477800) is [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol.
What is the SMILES notation for [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol?
The canonical SMILES for [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol is CC(C)(O)O.CCCCCCCCCCCCCCCCCCOCC(COP(O)OCC(C#N)(CCc1ccc(C)n1C)OC)Oc1cccc(C#N)n1.
What is the InChIKey of [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol?
The InChIKey is FPUSNIVHWJFKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N4O6P.C3H8O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-46-30-37(49-38-23-21-22-35(29-40)42-38)31-47-50(44)48-33-39(32-41,45-4)27-26-36-25-24-34(2)43(36)3;1-3(2,4)5/h21-25,37,44H,5-20,26-28,30-31,33H2,1-4H3;4-5H,1-2H3.
What are the key properties of [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol?
[2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol has a molecular weight of 791.02 g/mol, XLogP of 9.13, 31 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(1,5-dimethylpyrrol-2-yl)-2-methoxybutyl] [2-[(6-cyano-2-pyridinyl)oxy]-3-octadecoxypropyl] hydrogen phosphite;propane-2,2-diol is sourced from PubChem (CID 167477800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).