2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine

C21H21NO3 — CID 163592306

IUPAC2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine
SMILESCOC1=c2oc3cc(OC)ccc3c2=C(C)CCc2c(N)cccc21
InChIInChI=1S/C21H21NO3/c1-12-7-9-14-15(5-4-6-17(14)22)20(24-3)21-19(12)16-10-8-13(23-2)11-18(16)25-21/h4-6,8,10-11H,7,9,22H2,1-3H3
InChIKeyGQMXQHMJKJQHGI-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.94
Rot. Bonds2

About 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine

2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine (PubChem CID 163592306) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine.

Molecular Properties

Compound Name2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine
PubChem CID163592306
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine
SMILESCOC1=c2oc3cc(OC)ccc3c2=C(C)CCc2c(N)cccc21
InChIInChI=1S/C21H21NO3/c1-12-7-9-14-15(5-4-6-17(14)22)20(24-3)21-19(12)16-10-8-13(23-2)11-18(16)25-21/h4-6,8,10-11H,7,9,22H2,1-3H3
InChIKeyGQMXQHMJKJQHGI-UHFFFAOYSA-N
XLogP2.94
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine?
The IUPAC name of 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine (CID 163592306) is 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine.
What is the SMILES notation for 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine?
The canonical SMILES for 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine is COC1=c2oc3cc(OC)ccc3c2=C(C)CCc2c(N)cccc21.
What is the InChIKey of 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine?
The InChIKey is GQMXQHMJKJQHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-12-7-9-14-15(5-4-6-17(14)22)20(24-3)21-19(12)16-10-8-13(23-2)11-18(16)25-21/h4-6,8,10-11H,7,9,22H2,1-3H3.
What are the key properties of 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine?
2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine has a molecular weight of 335.40 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dimethoxy-11-methyl-19-oxatetracyclo[10.7.0.03,8.013,18]nonadeca-1,3(8),4,6,11,13(18),14,16-octaen-7-amine is sourced from PubChem (CID 163592306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).