2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide

C25H31N5O2 — CID 22249915

IUPAC2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide
SMILESCCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4OCC(N)=O)c(C)nn3c21
InChIInChI=1S/C25H31N5O2/c1-7-18(8-2)29-10-9-19-16(5)27-24-23(17(6)28-30(24)25(19)29)22-15(4)11-14(3)12-20(22)32-13-21(26)31/h9-12,18H,7-8,13H2,1-6H3,(H2,26,31)
InChIKeyUEGQETLZOIXSDJ-UHFFFAOYSA-N
MW433.56 g/mol
LogP4.81
Rot. Bonds7

About 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide

2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide (PubChem CID 22249915) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide.

Molecular Properties

Compound Name2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide
PubChem CID22249915
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC Name2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide
SMILESCCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4OCC(N)=O)c(C)nn3c21
InChIInChI=1S/C25H31N5O2/c1-7-18(8-2)29-10-9-19-16(5)27-24-23(17(6)28-30(24)25(19)29)22-15(4)11-14(3)12-20(22)32-13-21(26)31/h9-12,18H,7-8,13H2,1-6H3,(H2,26,31)
InChIKeyUEGQETLZOIXSDJ-UHFFFAOYSA-N
XLogP4.81
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide?
The IUPAC name of 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide (CID 22249915) is 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide.
What is the SMILES notation for 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide?
The canonical SMILES for 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide is CCC(CC)n1ccc2c(C)nc3c(-c4c(C)cc(C)cc4OCC(N)=O)c(C)nn3c21.
What is the InChIKey of 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide?
The InChIKey is UEGQETLZOIXSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-7-18(8-2)29-10-9-19-16(5)27-24-23(17(6)28-30(24)25(19)29)22-15(4)11-14(3)12-20(22)32-13-21(26)31/h9-12,18H,7-8,13H2,1-6H3,(H2,26,31).
What are the key properties of 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide?
2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide has a molecular weight of 433.56 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7,11-dimethyl-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-10-yl)-3,5-dimethylphenoxy]acetamide is sourced from PubChem (CID 22249915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).