3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C23H44N3O2PS2 — CID 170710667

IUPAC3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1C(CC(C)(C)CC(C)(C)N)SSC12CCC2
InChIInChI=1S/C23H44N3O2PS2/c1-17(2)26(18(3)4)29(27-14-10-13-24)28-20-19(30-31-23(20)11-9-12-23)15-21(5,6)16-22(7,8)25/h17-20H,9-12,14-16,25H2,1-8H3
InChIKeyAULUDTSMTKSLKM-UHFFFAOYSA-N
MW489.73 g/mol
LogP6.88
Rot. Bonds12

About 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 170710667) has the molecular formula C23H44N3O2PS2 and a molecular weight of 489.73 g/mol. Its IUPAC name is 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID170710667
Molecular FormulaC23H44N3O2PS2
Molecular Weight489.73 g/mol
Exact Mass489.26
IUPAC Name3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1C(CC(C)(C)CC(C)(C)N)SSC12CCC2
InChIInChI=1S/C23H44N3O2PS2/c1-17(2)26(18(3)4)29(27-14-10-13-24)28-20-19(30-31-23(20)11-9-12-23)15-21(5,6)16-22(7,8)25/h17-20H,9-12,14-16,25H2,1-8H3
InChIKeyAULUDTSMTKSLKM-UHFFFAOYSA-N
XLogP6.88
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile with MolForge

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Related Compounds

methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methoxydithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565439
3-[[di(propan-2-yl)amino]-[(4R,5R)-5-methyldithian-4-yl]oxyphosphanyl]oxypropanenitrile
CID 160872825
(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
3-[[di(propan-2-yl)amino]-[(4R,5S)-5-hydroxydithiocan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 167155477
3-[[di(propan-2-yl)amino]-[2-[3-[(1S)-2-[(1-methylcyclobutyl)methyl]cyclopentyl]propoxy]ethoxy]phosphanyl]oxypropanenitrile
CID 134245368
3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170710539
3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565381
3-[1-bicyclo[1.1.1]pentanyloxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 153336220
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
3-[[di(propan-2-yl)amino]-[(3R,4R)-2-ethyl-4-hydroxy-5-methyloxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 58590317
3-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxypropanenitrile;methylhydrazine
CID 170783738

Frequently Asked Questions

What is the IUPAC name of 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 170710667) is 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OC1C(CC(C)(C)CC(C)(C)N)SSC12CCC2.
What is the InChIKey of 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is AULUDTSMTKSLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N3O2PS2/c1-17(2)26(18(3)4)29(27-14-10-13-24)28-20-19(30-31-23(20)11-9-12-23)15-21(5,6)16-22(7,8)25/h17-20H,9-12,14-16,25H2,1-8H3.
What are the key properties of 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 489.73 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-amino-2,2,4-trimethylpentyl)-5,6-dithiaspiro[3.4]octan-8-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 170710667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).