3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one

C21H21NO4 — CID 71469541

IUPAC3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc3c(ccn3C)c1C(=O)CC2
InChIInChI=1S/C21H21NO4/c1-22-10-9-13-15(22)7-6-14-18-12(5-8-16(23)19(13)14)11-17(24-2)20(25-3)21(18)26-4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyLQAPEKWDGYWSBZ-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.00
Rot. Bonds3

About 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one

3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one (PubChem CID 71469541) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one.

Molecular Properties

Compound Name3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one
PubChem CID71469541
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc3c(ccn3C)c1C(=O)CC2
InChIInChI=1S/C21H21NO4/c1-22-10-9-13-15(22)7-6-14-18-12(5-8-16(23)19(13)14)11-17(24-2)20(25-3)21(18)26-4/h6-7,9-11H,5,8H2,1-4H3
InChIKeyLQAPEKWDGYWSBZ-UHFFFAOYSA-N
XLogP4.00
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one?
The IUPAC name of 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one (CID 71469541) is 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one.
What is the SMILES notation for 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one?
The canonical SMILES for 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one is COc1cc2c(c(OC)c1OC)-c1ccc3c(ccn3C)c1C(=O)CC2.
What is the InChIKey of 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one?
The InChIKey is LQAPEKWDGYWSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-10-9-13-15(22)7-6-14-18-12(5-8-16(23)19(13)14)11-17(24-2)20(25-3)21(18)26-4/h6-7,9-11H,5,8H2,1-4H3.
What are the key properties of 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one?
3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one has a molecular weight of 351.40 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-15-methyl-15-azatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaen-10-one is sourced from PubChem (CID 71469541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).