ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

C29H39N3O4S — CID 10578022

IUPACethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(C)C)C3
InChIInChI=1S/C29H39N3O4S/c1-8-31(9-2)16-21-27(29(33)36-10-3)25(19-11-12-22(34-6)23(15-19)35-7)26-20-13-14-32(18(4)5)17-24(20)37-28(26)30-21/h11-12,15,18H,8-10,13-14,16-17H2,1-7H3
InChIKeyJFEVURVROSJRGK-UHFFFAOYSA-N
MW525.72 g/mol
LogP5.77
Rot. Bonds10

About ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate

ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (PubChem CID 10578022) has the molecular formula C29H39N3O4S and a molecular weight of 525.72 g/mol. Its IUPAC name is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
PubChem CID10578022
Molecular FormulaC29H39N3O4S
Molecular Weight525.72 g/mol
Exact Mass525.27
IUPAC Nameethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate
SMILESCCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(C)C)C3
InChIInChI=1S/C29H39N3O4S/c1-8-31(9-2)16-21-27(29(33)36-10-3)25(19-11-12-22(34-6)23(15-19)35-7)26-20-13-14-32(18(4)5)17-24(20)37-28(26)30-21/h11-12,15,18H,8-10,13-14,16-17H2,1-7H3
InChIKeyJFEVURVROSJRGK-UHFFFAOYSA-N
XLogP5.77
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.72
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The IUPAC name of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate (CID 10578022) is ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate.
What is the SMILES notation for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The canonical SMILES for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is CCOC(=O)c1c(CN(CC)CC)nc2sc3c(c2c1-c1ccc(OC)c(OC)c1)CCN(C(C)C)C3.
What is the InChIKey of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
The InChIKey is JFEVURVROSJRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4S/c1-8-31(9-2)16-21-27(29(33)36-10-3)25(19-11-12-22(34-6)23(15-19)35-7)26-20-13-14-32(18(4)5)17-24(20)37-28(26)30-21/h11-12,15,18H,8-10,13-14,16-17H2,1-7H3.
What are the key properties of ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate?
ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate has a molecular weight of 525.72 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(diethylaminomethyl)-13-(3,4-dimethoxyphenyl)-5-propan-2-yl-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraene-12-carboxylate is sourced from PubChem (CID 10578022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).