[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate

C18H26NO4P — CID 68667068

IUPAC[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate
SMILESCc1cc(OP(=O)(O)O)c2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C18H26NO4P/c1-12-9-15-13(17(10-12)23-24(20,21)22)11-16-14-5-3-4-6-18(14,15)7-8-19(16)2/h9-10,14,16H,3-8,11H2,1-2H3,(H2,20,21,22)/t14-,16+,18+/m0/s1
InChIKeyUAMFWGAVGUOFOD-YXJHDRRASA-N
MW351.38 g/mol
LogP3.15
Rot. Bonds2

About [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate

[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate (PubChem CID 68667068) has the molecular formula C18H26NO4P and a molecular weight of 351.38 g/mol. Its IUPAC name is [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate
PubChem CID68667068
Molecular FormulaC18H26NO4P
Molecular Weight351.38 g/mol
Exact Mass351.16
IUPAC Name[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate
SMILESCc1cc(OP(=O)(O)O)c2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3
InChIInChI=1S/C18H26NO4P/c1-12-9-15-13(17(10-12)23-24(20,21)22)11-16-14-5-3-4-6-18(14,15)7-8-19(16)2/h9-10,14,16H,3-8,11H2,1-2H3,(H2,20,21,22)/t14-,16+,18+/m0/s1
InChIKeyUAMFWGAVGUOFOD-YXJHDRRASA-N
XLogP3.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate?
The IUPAC name of [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate (CID 68667068) is [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate.
What is the SMILES notation for [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate?
The canonical SMILES for [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate is Cc1cc(OP(=O)(O)O)c2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3.
What is the InChIKey of [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate?
The InChIKey is UAMFWGAVGUOFOD-YXJHDRRASA-N. The full InChI is InChI=1S/C18H26NO4P/c1-12-9-15-13(17(10-12)23-24(20,21)22)11-16-14-5-3-4-6-18(14,15)7-8-19(16)2/h9-10,14,16H,3-8,11H2,1-2H3,(H2,20,21,22)/t14-,16+,18+/m0/s1.
What are the key properties of [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate?
[(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate has a molecular weight of 351.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-4,17-dimethyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl] dihydrogen phosphate is sourced from PubChem (CID 68667068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).