9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate

C23H38N3O4P — CID 122431940

IUPAC9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C23H38N3O4P/c1-18(2)26(19(3)4)31(29-15-9-13-24)30-16-10-14-25-23(27)28-17-22-20-11-7-5-6-8-12-21(20)22/h18-22H,7-12,14-17H2,1-4H3,(H,25,27)
InChIKeyDDEHOJVHVXLYKX-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.83
Rot. Bonds13

About 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate

9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate (PubChem CID 122431940) has the molecular formula C23H38N3O4P and a molecular weight of 451.55 g/mol. Its IUPAC name is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate.

Molecular Properties

Compound Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
PubChem CID122431940
Molecular FormulaC23H38N3O4P
Molecular Weight451.55 g/mol
Exact Mass451.26
IUPAC Name9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCNC(=O)OCC1C2CCC#CCCC21
InChIInChI=1S/C23H38N3O4P/c1-18(2)26(19(3)4)31(29-15-9-13-24)30-16-10-14-25-23(27)28-17-22-20-11-7-5-6-8-12-21(20)22/h18-22H,7-12,14-17H2,1-4H3,(H,25,27)
InChIKeyDDEHOJVHVXLYKX-UHFFFAOYSA-N
XLogP4.83
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(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
3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 89433338
N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]-2-methylprop-2-enamide
CID 56960783
16-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylcarbamoylamino]hexadecyl acetate
CID 170630683
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethylamino]ethyl]carbamate
CID 168801078
2-bromo-N-[5-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypentyl]-2-methylpropanamide
CID 132523788
N-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethyl]piperidine-4-carboxamide
CID 140513434
N-[2-[2-[2-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]ethoxy]ethoxy]ethoxy-propoxyphosphanyl]-N-propan-2-ylpropan-2-amine
CID 89433387
[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 75412395
[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 172948321
3-[butoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 46852394
[(8S)-9-bicyclo[6.1.0]non-4-ynyl]methyl N-[2-methyl-2-(3-methylbutoxy)propyl]carbamate
CID 166663728

Frequently Asked Questions

What is the IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?
The IUPAC name of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate (CID 122431940) is 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate.
What is the SMILES notation for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?
The canonical SMILES for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate is CC(C)N(C(C)C)P(OCCC#N)OCCCNC(=O)OCC1C2CCC#CCCC21.
What is the InChIKey of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?
The InChIKey is DDEHOJVHVXLYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N3O4P/c1-18(2)26(19(3)4)31(29-15-9-13-24)30-16-10-14-25-23(27)28-17-22-20-11-7-5-6-8-12-21(20)22/h18-22H,7-12,14-17H2,1-4H3,(H,25,27).
What are the key properties of 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate?
9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate has a molecular weight of 451.55 g/mol, XLogP of 4.83, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bicyclo[6.1.0]non-4-ynylmethyl N-[3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamate is sourced from PubChem (CID 122431940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).