4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol

C24H21NO3 — CID 1103200

IUPAC4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol
SMILESCOc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIInChI=1S/C24H21NO3/c1-27-20-12-15(13-21(28-2)24(20)26)23-18-9-5-8-17(18)22-16-7-4-3-6-14(16)10-11-19(22)25-23/h3-4,6-7,10-13,26H,5,8-9H2,1-2H3
InChIKeySIGMGVJSEXFFQU-UHFFFAOYSA-N
MW371.44 g/mol
LogP5.27
Rot. Bonds3

About 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol

4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol (PubChem CID 1103200) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol
PubChem CID1103200
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol
SMILESCOc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O
InChIInChI=1S/C24H21NO3/c1-27-20-12-15(13-21(28-2)24(20)26)23-18-9-5-8-17(18)22-16-7-4-3-6-14(16)10-11-19(22)25-23/h3-4,6-7,10-13,26H,5,8-9H2,1-2H3
InChIKeySIGMGVJSEXFFQU-UHFFFAOYSA-N
XLogP5.27
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol?
The IUPAC name of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol (CID 1103200) is 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol.
What is the SMILES notation for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol?
The canonical SMILES for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol is COc1cc(-c2nc3ccc4ccccc4c3c3c2CCC3)cc(OC)c1O.
What is the InChIKey of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol?
The InChIKey is SIGMGVJSEXFFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-27-20-12-15(13-21(28-2)24(20)26)23-18-9-5-8-17(18)22-16-7-4-3-6-14(16)10-11-19(22)25-23/h3-4,6-7,10-13,26H,5,8-9H2,1-2H3.
What are the key properties of 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol?
4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol has a molecular weight of 371.44 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,8,11,13(17)-heptaen-12-yl)-2,6-dimethoxyphenol is sourced from PubChem (CID 1103200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).