2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol

C27H31N5O2 — CID 171098243

IUPAC2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
SMILESC=Cc1ncc(O[C@H]2CN3c4cc(-c5cccc(C)c5O)nnc4NC[C@@]3(CC)C2)c(C)c1C
InChIInChI=1S/C27H31N5O2/c1-6-21-17(4)18(5)24(13-28-21)34-19-12-27(7-2)15-29-26-23(32(27)14-19)11-22(30-31-26)20-10-8-9-16(3)25(20)33/h6,8-11,13,19,33H,1,7,12,14-15H2,2-5H3,(H,29,31)/t19-,27-/m1/s1
InChIKeyPYXMLBJVQOVJPC-XHCCPWGMSA-N
MW457.58 g/mol
LogP5.04
Rot. Bonds5

About 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol

2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol (PubChem CID 171098243) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol.

Molecular Properties

Compound Name2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
PubChem CID171098243
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol
SMILESC=Cc1ncc(O[C@H]2CN3c4cc(-c5cccc(C)c5O)nnc4NC[C@@]3(CC)C2)c(C)c1C
InChIInChI=1S/C27H31N5O2/c1-6-21-17(4)18(5)24(13-28-21)34-19-12-27(7-2)15-29-26-23(32(27)14-19)11-22(30-31-26)20-10-8-9-16(3)25(20)33/h6,8-11,13,19,33H,1,7,12,14-15H2,2-5H3,(H,29,31)/t19-,27-/m1/s1
InChIKeyPYXMLBJVQOVJPC-XHCCPWGMSA-N
XLogP5.04
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol?
The IUPAC name of 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol (CID 171098243) is 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol.
What is the SMILES notation for 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol?
The canonical SMILES for 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol is C=Cc1ncc(O[C@H]2CN3c4cc(-c5cccc(C)c5O)nnc4NC[C@@]3(CC)C2)c(C)c1C.
What is the InChIKey of 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol?
The InChIKey is PYXMLBJVQOVJPC-XHCCPWGMSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-6-21-17(4)18(5)24(13-28-21)34-19-12-27(7-2)15-29-26-23(32(27)14-19)11-22(30-31-26)20-10-8-9-16(3)25(20)33/h6,8-11,13,19,33H,1,7,12,14-15H2,2-5H3,(H,29,31)/t19-,27-/m1/s1.
What are the key properties of 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol?
2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol has a molecular weight of 457.58 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-4-[(6-ethenyl-4,5-dimethyl-3-pyridinyl)oxy]-6-ethyl-2,8,10,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-12-yl]-6-methylphenol is sourced from PubChem (CID 171098243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).