3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol

C18H25ClN5O2P3 — CID 139045292

IUPAC3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol
SMILESOCCCN[P@]12=NP(c3ccccc3)(c3ccccc3)=N[P@](Cl)(=N1)NCCCO2
InChIInChI=1S/C18H25ClN5O2P3/c19-28-20-14-8-16-26-29(24-28,21-13-7-15-25)23-27(22-28,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,20-21,25H,7-8,13-16H2/t28-,29+/m1/s1
InChIKeyKDDNXMICOLLPSD-WDYNHAJCSA-N
MW471.81 g/mol
LogP4.88
Rot. Bonds6

About 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol

3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol (PubChem CID 139045292) has the molecular formula C18H25ClN5O2P3 and a molecular weight of 471.81 g/mol. Its IUPAC name is 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol
PubChem CID139045292
Molecular FormulaC18H25ClN5O2P3
Molecular Weight471.81 g/mol
Exact Mass471.09
IUPAC Name3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol
SMILESOCCCN[P@]12=NP(c3ccccc3)(c3ccccc3)=N[P@](Cl)(=N1)NCCCO2
InChIInChI=1S/C18H25ClN5O2P3/c19-28-20-14-8-16-26-29(24-28,21-13-7-15-25)23-27(22-28,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,20-21,25H,7-8,13-16H2/t28-,29+/m1/s1
InChIKeyKDDNXMICOLLPSD-WDYNHAJCSA-N
XLogP4.88
TPSA90.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.81
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol (CID 139045292) is 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol is OCCCN[P@]12=NP(c3ccccc3)(c3ccccc3)=N[P@](Cl)(=N1)NCCCO2.
What is the InChIKey of 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol?
The InChIKey is KDDNXMICOLLPSD-WDYNHAJCSA-N. The full InChI is InChI=1S/C18H25ClN5O2P3/c19-28-20-14-8-16-26-29(24-28,21-13-7-15-25)23-27(22-28,17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-6,9-12,20-21,25H,7-8,13-16H2/t28-,29+/m1/s1.
What are the key properties of 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol?
3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol has a molecular weight of 471.81 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,7R)-7-chloro-9,9-diphenyl-2-oxa-6,8,10,11-tetraza-1λ5,7λ5,9λ5-triphosphabicyclo[5.3.1]undeca-1(10),7(11),8-trien-1-yl]amino]propan-1-ol is sourced from PubChem (CID 139045292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).