16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene

C21H23NO4 — CID 71110289

IUPAC16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
SMILESCOc1cc2c(cc1OC)C1Cc3cc4c(cc3C(C)N1CC2)OCO4
InChIInChI=1S/C21H23NO4/c1-12-15-9-21-20(25-11-26-21)8-14(15)6-17-16-10-19(24-3)18(23-2)7-13(16)4-5-22(12)17/h7-10,12,17H,4-6,11H2,1-3H3
InChIKeyKWLLUULEVUUQQH-UHFFFAOYSA-N
MW353.42 g/mol
LogP3.65
Rot. Bonds2

About 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene

16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene (PubChem CID 71110289) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene.

Molecular Properties

Compound Name16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
PubChem CID71110289
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene
SMILESCOc1cc2c(cc1OC)C1Cc3cc4c(cc3C(C)N1CC2)OCO4
InChIInChI=1S/C21H23NO4/c1-12-15-9-21-20(25-11-26-21)8-14(15)6-17-16-10-19(24-3)18(23-2)7-13(16)4-5-22(12)17/h7-10,12,17H,4-6,11H2,1-3H3
InChIKeyKWLLUULEVUUQQH-UHFFFAOYSA-N
XLogP3.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene?
The IUPAC name of 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene (CID 71110289) is 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene.
What is the SMILES notation for 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene?
The canonical SMILES for 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene is COc1cc2c(cc1OC)C1Cc3cc4c(cc3C(C)N1CC2)OCO4.
What is the InChIKey of 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene?
The InChIKey is KWLLUULEVUUQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4/c1-12-15-9-21-20(25-11-26-21)8-14(15)6-17-16-10-19(24-3)18(23-2)7-13(16)4-5-22(12)17/h7-10,12,17H,4-6,11H2,1-3H3.
What are the key properties of 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene?
16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene has a molecular weight of 353.42 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-dimethoxy-2-methyl-6,8-dioxa-1-azapentacyclo[11.8.0.03,11.05,9.014,19]henicosa-3,5(9),10,14,16,18-hexaene is sourced from PubChem (CID 71110289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).