3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

C25H43N2O3P — CID 89433338

IUPAC3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCOCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C25H43N2O3P/c1-21(2)27(22(3)4)31(30-19-13-16-26)29-18-12-8-7-11-17-28-20-25-23-14-9-5-6-10-15-24(23)25/h21-25H,7-15,17-20H2,1-4H3/t23-,24+,25?,31?
InChIKeyGAVPACKOOWNAMS-XCRPPRNDSA-N
MW450.60 g/mol
LogP6.30
Rot. Bonds16

About 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile

3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (PubChem CID 89433338) has the molecular formula C25H43N2O3P and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.

Molecular Properties

Compound Name3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
PubChem CID89433338
Molecular FormulaC25H43N2O3P
Molecular Weight450.60 g/mol
Exact Mass450.30
IUPAC Name3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
SMILESCC(C)N(C(C)C)P(OCCC#N)OCCCCCCOCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C25H43N2O3P/c1-21(2)27(22(3)4)31(30-19-13-16-26)29-18-12-8-7-11-17-28-20-25-23-14-9-5-6-10-15-24(23)25/h21-25H,7-15,17-20H2,1-4H3/t23-,24+,25?,31?
InChIKeyGAVPACKOOWNAMS-XCRPPRNDSA-N
XLogP6.30
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The IUPAC name of 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile (CID 89433338) is 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile.
What is the SMILES notation for 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The canonical SMILES for 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is CC(C)N(C(C)C)P(OCCC#N)OCCCCCCOCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
The InChIKey is GAVPACKOOWNAMS-XCRPPRNDSA-N. The full InChI is InChI=1S/C25H43N2O3P/c1-21(2)27(22(3)4)31(30-19-13-16-26)29-18-12-8-7-11-17-28-20-25-23-14-9-5-6-10-15-24(23)25/h21-25H,7-15,17-20H2,1-4H3/t23-,24+,25?,31?.
What are the key properties of 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile?
3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile has a molecular weight of 450.60 g/mol, XLogP of 6.30, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]methoxy]hexoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 89433338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).