12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene

C25H23NO3 — CID 1050448

IUPAC12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
SMILESCOc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1OC
InChIInChI=1S/C25H23NO3/c1-27-21-13-16(14-22(28-2)25(21)29-3)24-19-10-6-9-18(19)23-17-8-5-4-7-15(17)11-12-20(23)26-24/h4-5,7-8,11-14H,6,9-10H2,1-3H3
InChIKeyYKJAZHKMXQRODM-UHFFFAOYSA-N
MW385.46 g/mol
LogP5.57
Rot. Bonds4

About 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene

12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene (PubChem CID 1050448) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene.

Molecular Properties

Compound Name12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
PubChem CID1050448
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene
SMILESCOc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1OC
InChIInChI=1S/C25H23NO3/c1-27-21-13-16(14-22(28-2)25(21)29-3)24-19-10-6-9-18(19)23-17-8-5-4-7-15(17)11-12-20(23)26-24/h4-5,7-8,11-14H,6,9-10H2,1-3H3
InChIKeyYKJAZHKMXQRODM-UHFFFAOYSA-N
XLogP5.57
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The IUPAC name of 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene (CID 1050448) is 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene.
What is the SMILES notation for 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The canonical SMILES for 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene is COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1OC.
What is the InChIKey of 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
The InChIKey is YKJAZHKMXQRODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-27-21-13-16(14-22(28-2)25(21)29-3)24-19-10-6-9-18(19)23-17-8-5-4-7-15(17)11-12-20(23)26-24/h4-5,7-8,11-14H,6,9-10H2,1-3H3.
What are the key properties of 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene?
12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene has a molecular weight of 385.46 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4,5-trimethoxyphenyl)-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaene is sourced from PubChem (CID 1050448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).