7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine

C29H26N4O4 — CID 70854902

IUPAC7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
SMILESCOc1ccc(COc2cccc(Oc3ccc(-n4c5c(c6ncnc(N)c64)C(C)OC5)cc3)c2)cc1
InChIInChI=1S/C29H26N4O4/c1-18-26-25(16-35-18)33(28-27(26)31-17-32-29(28)30)20-8-12-22(13-9-20)37-24-5-3-4-23(14-24)36-15-19-6-10-21(34-2)11-7-19/h3-14,17-18H,15-16H2,1-2H3,(H2,30,31,32)
InChIKeyUWVIUEQGZDYZMU-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.97
Rot. Bonds7

About 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine

7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine (PubChem CID 70854902) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine.

Molecular Properties

Compound Name7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
PubChem CID70854902
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
SMILESCOc1ccc(COc2cccc(Oc3ccc(-n4c5c(c6ncnc(N)c64)C(C)OC5)cc3)c2)cc1
InChIInChI=1S/C29H26N4O4/c1-18-26-25(16-35-18)33(28-27(26)31-17-32-29(28)30)20-8-12-22(13-9-20)37-24-5-3-4-23(14-24)36-15-19-6-10-21(34-2)11-7-19/h3-14,17-18H,15-16H2,1-2H3,(H2,30,31,32)
InChIKeyUWVIUEQGZDYZMU-UHFFFAOYSA-N
XLogP5.97
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The IUPAC name of 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine (CID 70854902) is 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine.
What is the SMILES notation for 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The canonical SMILES for 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine is COc1ccc(COc2cccc(Oc3ccc(-n4c5c(c6ncnc(N)c64)C(C)OC5)cc3)c2)cc1.
What is the InChIKey of 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The InChIKey is UWVIUEQGZDYZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c1-18-26-25(16-35-18)33(28-27(26)31-17-32-29(28)30)20-8-12-22(13-9-20)37-24-5-3-4-23(14-24)36-15-19-6-10-21(34-2)11-7-19/h3-14,17-18H,15-16H2,1-2H3,(H2,30,31,32).
What are the key properties of 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine has a molecular weight of 494.55 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-[(4-methoxyphenyl)methoxy]phenoxy]phenyl]-3-methyl-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine is sourced from PubChem (CID 70854902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).