4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C22H20N6O2 — CID 4777006

IUPAC4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCOc1ccc(OCc2ccc(-c3nc4c5cnn(C)c5ncn4n3)cc2)cc1
InChIInChI=1S/C22H20N6O2/c1-3-29-17-8-10-18(11-9-17)30-13-15-4-6-16(7-5-15)20-25-22-19-12-24-27(2)21(19)23-14-28(22)26-20/h4-12,14H,3,13H2,1-2H3
InChIKeyVDDHECBSDNUMIB-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4777006) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID4777006
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCOc1ccc(OCc2ccc(-c3nc4c5cnn(C)c5ncn4n3)cc2)cc1
InChIInChI=1S/C22H20N6O2/c1-3-29-17-8-10-18(11-9-17)30-13-15-4-6-16(7-5-15)20-25-22-19-12-24-27(2)21(19)23-14-28(22)26-20/h4-12,14H,3,13H2,1-2H3
InChIKeyVDDHECBSDNUMIB-UHFFFAOYSA-N
XLogP3.66
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4777006) is 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCOc1ccc(OCc2ccc(-c3nc4c5cnn(C)c5ncn4n3)cc2)cc1.
What is the InChIKey of 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is VDDHECBSDNUMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c1-3-29-17-8-10-18(11-9-17)30-13-15-4-6-16(7-5-15)20-25-22-19-12-24-27(2)21(19)23-14-28(22)26-20/h4-12,14H,3,13H2,1-2H3.
What are the key properties of 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 400.44 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4777006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).