12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

C22H24N2O2 — CID 118081889

IUPAC12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCOc1ccc(Oc2ccc3c(c2)c2c4n3CCN(C)C4CCC2)cc1
InChIInChI=1S/C22H24N2O2/c1-23-12-13-24-20-11-10-17(26-16-8-6-15(25-2)7-9-16)14-19(20)18-4-3-5-21(23)22(18)24/h6-11,14,21H,3-5,12-13H2,1-2H3
InChIKeyRJAKMQUYFCERBZ-UHFFFAOYSA-N
MW348.45 g/mol
LogP4.76
Rot. Bonds3

About 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene

12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (PubChem CID 118081889) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.

Molecular Properties

Compound Name12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
PubChem CID118081889
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
SMILESCOc1ccc(Oc2ccc3c(c2)c2c4n3CCN(C)C4CCC2)cc1
InChIInChI=1S/C22H24N2O2/c1-23-12-13-24-20-11-10-17(26-16-8-6-15(25-2)7-9-16)14-19(20)18-4-3-5-21(23)22(18)24/h6-11,14,21H,3-5,12-13H2,1-2H3
InChIKeyRJAKMQUYFCERBZ-UHFFFAOYSA-N
XLogP4.76
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The IUPAC name of 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene (CID 118081889) is 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene.
What is the SMILES notation for 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The canonical SMILES for 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is COc1ccc(Oc2ccc3c(c2)c2c4n3CCN(C)C4CCC2)cc1.
What is the InChIKey of 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
The InChIKey is RJAKMQUYFCERBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-23-12-13-24-20-11-10-17(26-16-8-6-15(25-2)7-9-16)14-19(20)18-4-3-5-21(23)22(18)24/h6-11,14,21H,3-5,12-13H2,1-2H3.
What are the key properties of 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene?
12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene has a molecular weight of 348.45 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyphenoxy)-4-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene is sourced from PubChem (CID 118081889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).