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

C23H26N2O6 — CID 155808214

IUPACethyl 13-[(3,4,5-trimethoxyphenyl)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)c(OC)c(OC)c1)-c1oncc1CCC2
InChIInChI=1S/C23H26N2O6/c1-5-30-23(26)17-11-15-7-6-8-16-12-24-31-21(16)20(15)25(17)13-14-9-18(27-2)22(29-4)19(10-14)28-3/h9-12H,5-8,13H2,1-4H3
InChIKeyPUIFMIHPKBIRQC-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.88
Rot. Bonds7

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

ethyl 13-[(3,4,5-trimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (PubChem CID 155808214) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl 13-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
PubChem CID155808214
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Nameethyl 13-[(3,4,5-trimethoxyphenyl)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)c(OC)c(OC)c1)-c1oncc1CCC2
InChIInChI=1S/C23H26N2O6/c1-5-30-23(26)17-11-15-7-6-8-16-12-24-31-21(16)20(15)25(17)13-14-9-18(27-2)22(29-4)19(10-14)28-3/h9-12H,5-8,13H2,1-4H3
InChIKeyPUIFMIHPKBIRQC-UHFFFAOYSA-N
XLogP3.88
TPSA84.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 13-[(3,4,5-trimethoxyphenyl)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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Related Compounds

Ethyl 13-[(3,5-dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.0^{2,6}]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155809962
4-(6-Methoxy-3-pyridinyl)-5-methyl-3-(3,4,5-trimethoxyphenyl)-1,2-oxazole
CID 24761350
Ethyl 11-chloro-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 155808208
Ethyl 13-[(2-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155811364
Ethyl 13-[(3-methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155811370
13-[(2,5-Dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 162645111
ethyl 8-(3,5-dimethoxybenzyl)-5,8-dihydro-4H-isoxazolo[4,5-g]indole-7-carboxylate
CID 60148305
Ethyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155808209
Methyl 13-benzyl-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate
CID 155813024
13-[(4-Methoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 155814453
13-[(3,5-Dimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene
CID 162653735
Tubulin polymerization-IN-32
CID 155812326

Frequently Asked Questions

What is the IUPAC name of ethyl 13-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate (CID 155808214) is ethyl 13-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)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-[(3,4,5-trimethoxyphenyl)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)c(OC)c(OC)c1)-c1oncc1CCC2.
What is the InChIKey of ethyl 13-[(3,4,5-trimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
The InChIKey is PUIFMIHPKBIRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-5-30-23(26)17-11-15-7-6-8-16-12-24-31-21(16)20(15)25(17)13-14-9-18(27-2)22(29-4)19(10-14)28-3/h9-12H,5-8,13H2,1-4H3.
What are the key properties of ethyl 13-[(3,4,5-trimethoxyphenyl)methyl]-3-oxa-4,13-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-carboxylate?
ethyl 13-[(3,4,5-trimethoxyphenyl)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 426.47 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 13-[(3,4,5-trimethoxyphenyl)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 155808214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).