ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

C22H24N2O5 — CID 155809962

IUPACethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2
InChIInChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3
InChIKeyYNGBQIFIRITUMH-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.87
Rot. Bonds6

About ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate

ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 155809962) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID155809962
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Nameethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2
InChIInChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3
InChIKeyYNGBQIFIRITUMH-UHFFFAOYSA-N
XLogP3.87
TPSA75.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 155809962) is ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is CCOC(=O)c1cc2c(n1Cc1cc(OC)cc(OC)c1)-c1oncc1CCC2.
What is the InChIKey of ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is YNGBQIFIRITUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-4-28-22(25)19-10-15-6-5-7-16-12-23-29-21(16)20(15)24(19)13-14-8-17(26-2)11-18(9-14)27-3/h8-12H,4-7,13H2,1-3H3.
What are the key properties of ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate is sourced from PubChem (CID 155809962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).