4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C41H38N8O3 — CID 158090558

IUPAC4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1cccc(-c2nc(N3CCCCC3)c3oc4ncccc4c3n2)c1.c1ccc(-c2nc(N3CCCCC3)c3oc4ncccc4c3n2)cc1
InChIInChI=1S/C21H20N4O2.C20H18N4O/c1-26-15-8-5-7-14(13-15)19-23-17-16-9-6-10-22-21(16)27-18(17)20(24-19)25-11-3-2-4-12-25;1-3-8-14(9-4-1)18-22-16-15-10-7-11-21-20(15)25-17(16)19(23-18)24-12-5-2-6-13-24/h5-10,13H,2-4,11-12H2,1H3;1,3-4,7-11H,2,5-6,12-13H2
InChIKeyFOAYPBKNMPJWRV-UHFFFAOYSA-N
MW690.81 g/mol
LogP8.87
Rot. Bonds5

About 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 158090558) has the molecular formula C41H38N8O3 and a molecular weight of 690.81 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID158090558
Molecular FormulaC41H38N8O3
Molecular Weight690.81 g/mol
Exact Mass690.31
IUPAC Name4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCOc1cccc(-c2nc(N3CCCCC3)c3oc4ncccc4c3n2)c1.c1ccc(-c2nc(N3CCCCC3)c3oc4ncccc4c3n2)cc1
InChIInChI=1S/C21H20N4O2.C20H18N4O/c1-26-15-8-5-7-14(13-15)19-23-17-16-9-6-10-22-21(16)27-18(17)20(24-19)25-11-3-2-4-12-25;1-3-8-14(9-4-1)18-22-16-15-10-7-11-21-20(15)25-17(16)19(23-18)24-12-5-2-6-13-24/h5-10,13H,2-4,11-12H2,1H3;1,3-4,7-11H,2,5-6,12-13H2
InChIKeyFOAYPBKNMPJWRV-UHFFFAOYSA-N
XLogP8.87
TPSA119.33 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 158090558) is 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is COc1cccc(-c2nc(N3CCCCC3)c3oc4ncccc4c3n2)c1.c1ccc(-c2nc(N3CCCCC3)c3oc4ncccc4c3n2)cc1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is FOAYPBKNMPJWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C20H18N4O/c1-26-15-8-5-7-14(13-15)19-23-17-16-9-6-10-22-21(16)27-18(17)20(24-19)25-11-3-2-4-12-25;1-3-8-14(9-4-1)18-22-16-15-10-7-11-21-20(15)25-17(16)19(23-18)24-12-5-2-6-13-24/h5-10,13H,2-4,11-12H2,1H3;1,3-4,7-11H,2,5-6,12-13H2.
What are the key properties of 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 690.81 g/mol, XLogP of 8.87, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;4-phenyl-6-piperidin-1-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 158090558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).