[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate

C26H44N3O6P — CID 89433335

IUPAC[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate
SMILES[2H]OCC(COCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C26H44N3O6P/c1-20(2)29(21(3)4)36(34-16-9-13-27)35-22(17-30)18-32-15-10-14-28-26(31)33-19-25-23-11-7-5-6-8-12-24(23)25/h20-25,30H,7-12,14-19H2,1-4H3,(H,28,31)/t22?,23-,24+,25?,36?/i30D
InChIKeyUBGJKXFVXBWWBS-IYQJYZFESA-N
MW526.63 g/mol
LogP4.21
Rot. Bonds18

About [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate

[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate (PubChem CID 89433335) has the molecular formula C26H44N3O6P and a molecular weight of 526.63 g/mol. Its IUPAC name is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate.

Molecular Properties

Compound Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate
PubChem CID89433335
Molecular FormulaC26H44N3O6P
Molecular Weight526.63 g/mol
Exact Mass526.30
IUPAC Name[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate
SMILES[2H]OCC(COCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OP(OCCC#N)N(C(C)C)C(C)C
InChIInChI=1S/C26H44N3O6P/c1-20(2)29(21(3)4)36(34-16-9-13-27)35-22(17-30)18-32-15-10-14-28-26(31)33-19-25-23-11-7-5-6-8-12-24(23)25/h20-25,30H,7-12,14-19H2,1-4H3,(H,28,31)/t22?,23-,24+,25?,36?/i30D
InChIKeyUBGJKXFVXBWWBS-IYQJYZFESA-N
XLogP4.21
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.63
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate?
The IUPAC name of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate (CID 89433335) is [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate.
What is the SMILES notation for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate?
The canonical SMILES for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate is [2H]OCC(COCCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12)OP(OCCC#N)N(C(C)C)C(C)C.
What is the InChIKey of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate?
The InChIKey is UBGJKXFVXBWWBS-IYQJYZFESA-N. The full InChI is InChI=1S/C26H44N3O6P/c1-20(2)29(21(3)4)36(34-16-9-13-27)35-22(17-30)18-32-15-10-14-28-26(31)33-19-25-23-11-7-5-6-8-12-24(23)25/h20-25,30H,7-12,14-19H2,1-4H3,(H,28,31)/t22?,23-,24+,25?,36?/i30D.
What are the key properties of [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate?
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate has a molecular weight of 526.63 g/mol, XLogP of 4.21, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[3-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-deuteriooxypropoxy]propyl]carbamate is sourced from PubChem (CID 89433335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).