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

C24H24N6O2 — CID 2011879

IUPAC4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCc1ccc(OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)c(OC)c1
InChIInChI=1S/C24H24N6O2/c1-4-5-17-8-11-20(21(12-17)31-3)32-14-22-27-24-19-13-26-30(18-9-6-16(2)7-10-18)23(19)25-15-29(24)28-22/h6-13,15H,4-5,14H2,1-3H3
InChIKeyYKXVPVSWFXCHES-UHFFFAOYSA-N
MW428.50 g/mol
LogP4.31
Rot. Bonds7

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

4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2011879) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2011879
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCc1ccc(OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)c(OC)c1
InChIInChI=1S/C24H24N6O2/c1-4-5-17-8-11-20(21(12-17)31-3)32-14-22-27-24-19-13-26-30(18-9-6-16(2)7-10-18)23(19)25-15-29(24)28-22/h6-13,15H,4-5,14H2,1-3H3
InChIKeyYKXVPVSWFXCHES-UHFFFAOYSA-N
XLogP4.31
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-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-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-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-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2011879) is 4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-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-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-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-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCc1ccc(OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)c(OC)c1.
What is the InChIKey of 4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is YKXVPVSWFXCHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-4-5-17-8-11-20(21(12-17)31-3)32-14-22-27-24-19-13-26-30(18-9-6-16(2)7-10-18)23(19)25-15-29(24)28-22/h6-13,15H,4-5,14H2,1-3H3.
What are the key properties of 4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-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 428.50 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4-propylphenoxy)methyl]-10-(4-methylphenyl)-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 2011879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).