7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine

C29H26N4O3 — CID 70855048

IUPAC7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
SMILESNc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)COC3CCCOc1ccccc1
InChIInChI=1S/C29H26N4O3/c30-29-28-27(31-19-32-29)26-24(18-35-25(26)12-7-17-34-21-8-3-1-4-9-21)33(28)20-13-15-23(16-14-20)36-22-10-5-2-6-11-22/h1-6,8-11,13-16,19,25H,7,12,17-18H2,(H2,30,31,32)
InChIKeyDDJDNRBTKQFHTG-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.23
Rot. Bonds8

About 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine

7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine (PubChem CID 70855048) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-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-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
PubChem CID70855048
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine
SMILESNc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)COC3CCCOc1ccccc1
InChIInChI=1S/C29H26N4O3/c30-29-28-27(31-19-32-29)26-24(18-35-25(26)12-7-17-34-21-8-3-1-4-9-21)33(28)20-13-15-23(16-14-20)36-22-10-5-2-6-11-22/h1-6,8-11,13-16,19,25H,7,12,17-18H2,(H2,30,31,32)
InChIKeyDDJDNRBTKQFHTG-UHFFFAOYSA-N
XLogP6.23
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-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-phenoxyphenyl)-3-(3-phenoxypropyl)-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-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine (CID 70855048) is 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-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-phenoxyphenyl)-3-(3-phenoxypropyl)-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-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine is Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)COC3CCCOc1ccccc1.
What is the InChIKey of 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
The InChIKey is DDJDNRBTKQFHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c30-29-28-27(31-19-32-29)26-24(18-35-25(26)12-7-17-34-21-8-3-1-4-9-21)33(28)20-13-15-23(16-14-20)36-22-10-5-2-6-11-22/h1-6,8-11,13-16,19,25H,7,12,17-18H2,(H2,30,31,32).
What are the key properties of 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-9-amine?
7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-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 478.55 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-phenoxyphenyl)-3-(3-phenoxypropyl)-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 70855048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).