3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene

C20H21NO3 — CID 86250813

IUPAC3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
SMILESCOc1cc2c3c(cc4cccc(OC)c4c3c1OC)N(C)CC2
InChIInChI=1S/C20H21NO3/c1-21-9-8-13-11-16(23-3)20(24-4)19-17(13)14(21)10-12-6-5-7-15(22-2)18(12)19/h5-7,10-11H,8-9H2,1-4H3
InChIKeyGWANSGGBJLHALI-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.01
Rot. Bonds3

About 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene

3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene (PubChem CID 86250813) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene.

Molecular Properties

Compound Name3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
PubChem CID86250813
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
SMILESCOc1cc2c3c(cc4cccc(OC)c4c3c1OC)N(C)CC2
InChIInChI=1S/C20H21NO3/c1-21-9-8-13-11-16(23-3)20(24-4)19-17(13)14(21)10-12-6-5-7-15(22-2)18(12)19/h5-7,10-11H,8-9H2,1-4H3
InChIKeyGWANSGGBJLHALI-UHFFFAOYSA-N
XLogP4.01
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
The IUPAC name of 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene (CID 86250813) is 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene.
What is the SMILES notation for 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
The canonical SMILES for 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene is COc1cc2c3c(cc4cccc(OC)c4c3c1OC)N(C)CC2.
What is the InChIKey of 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
The InChIKey is GWANSGGBJLHALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-21-9-8-13-11-16(23-3)20(24-4)19-17(13)14(21)10-12-6-5-7-15(22-2)18(12)19/h5-7,10-11H,8-9H2,1-4H3.
What are the key properties of 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene?
3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene has a molecular weight of 323.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,16-trimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene is sourced from PubChem (CID 86250813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).