(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate

C21H31N2O4P — CID 166727431

IUPAC(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate
SMILESCCC1CC(C)CN2CCc3c([nH]c4cccc(OP(=O)(O)O)c34)C(CC)C12
InChIInChI=1S/C21H31N2O4P/c1-4-14-11-13(3)12-23-10-9-16-19-17(22-20(16)15(5-2)21(14)23)7-6-8-18(19)27-28(24,25)26/h6-8,13-15,21-22H,4-5,9-12H2,1-3H3,(H2,24,25,26)
InChIKeyNRANAMYSDITOKM-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.43
Rot. Bonds4

About (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate

(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate (PubChem CID 166727431) has the molecular formula C21H31N2O4P and a molecular weight of 406.46 g/mol. Its IUPAC name is (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate.

Molecular Properties

Compound Name(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate
PubChem CID166727431
Molecular FormulaC21H31N2O4P
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Name(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate
SMILESCCC1CC(C)CN2CCc3c([nH]c4cccc(OP(=O)(O)O)c34)C(CC)C12
InChIInChI=1S/C21H31N2O4P/c1-4-14-11-13(3)12-23-10-9-16-19-17(22-20(16)15(5-2)21(14)23)7-6-8-18(19)27-28(24,25)26/h6-8,13-15,21-22H,4-5,9-12H2,1-3H3,(H2,24,25,26)
InChIKeyNRANAMYSDITOKM-UHFFFAOYSA-N
XLogP4.43
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate?
The IUPAC name of (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate (CID 166727431) is (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate.
What is the SMILES notation for (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate?
The canonical SMILES for (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate is CCC1CC(C)CN2CCc3c([nH]c4cccc(OP(=O)(O)O)c34)C(CC)C12.
What is the InChIKey of (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate?
The InChIKey is NRANAMYSDITOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2O4P/c1-4-14-11-13(3)12-23-10-9-16-19-17(22-20(16)15(5-2)21(14)23)7-6-8-18(19)27-28(24,25)26/h6-8,13-15,21-22H,4-5,9-12H2,1-3H3,(H2,24,25,26).
What are the key properties of (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate?
(2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate has a molecular weight of 406.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-diethyl-6-methyl-8,18-diazatetracyclo[9.7.0.03,8.012,17]octadeca-1(11),12(17),13,15-tetraen-13-yl) dihydrogen phosphate is sourced from PubChem (CID 166727431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).