N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide

C22H26N6O2 — CID 53317924

IUPACN-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide
SMILESCC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIInChI=1S/C22H26N6O2/c1-15(29)26(2)16-3-5-17(6-4-16)30-18-13-27(14-18)22-19-7-10-23-11-8-20(19)25-21-9-12-24-28(21)22/h3-6,9,12,18,23H,7-8,10-11,13-14H2,1-2H3
InChIKeyCJKLNGBOTSHTRK-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.67
Rot. Bonds4

About N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide

N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide (PubChem CID 53317924) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide
PubChem CID53317924
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC NameN-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide
SMILESCC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIInChI=1S/C22H26N6O2/c1-15(29)26(2)16-3-5-17(6-4-16)30-18-13-27(14-18)22-19-7-10-23-11-8-20(19)25-21-9-12-24-28(21)22/h3-6,9,12,18,23H,7-8,10-11,13-14H2,1-2H3
InChIKeyCJKLNGBOTSHTRK-UHFFFAOYSA-N
XLogP1.67
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide?
The IUPAC name of N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide (CID 53317924) is N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide?
The canonical SMILES for N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide is CC(=O)N(C)c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1.
What is the InChIKey of N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide?
The InChIKey is CJKLNGBOTSHTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15(29)26(2)16-3-5-17(6-4-16)30-18-13-27(14-18)22-19-7-10-23-11-8-20(19)25-21-9-12-24-28(21)22/h3-6,9,12,18,23H,7-8,10-11,13-14H2,1-2H3.
What are the key properties of N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide?
N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide has a molecular weight of 406.49 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide is sourced from PubChem (CID 53317924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).