ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate

C16H16ClN3O3 — CID 110170097

IUPACethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
SMILESCCOC(=O)c1c(C)c2c(Cl)nc3ccc(OC)nc3n2c1C
InChIInChI=1S/C16H16ClN3O3/c1-5-23-16(21)12-8(2)13-14(17)18-10-6-7-11(22-4)19-15(10)20(13)9(12)3/h6-7H,5H2,1-4H3
InChIKeyFRJBQZVTKMYGSR-UHFFFAOYSA-N
MW333.78 g/mol
LogP3.34
Rot. Bonds3

About ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate

ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate (PubChem CID 110170097) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
PubChem CID110170097
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Nameethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
SMILESCCOC(=O)c1c(C)c2c(Cl)nc3ccc(OC)nc3n2c1C
InChIInChI=1S/C16H16ClN3O3/c1-5-23-16(21)12-8(2)13-14(17)18-10-6-7-11(22-4)19-15(10)20(13)9(12)3/h6-7H,5H2,1-4H3
InChIKeyFRJBQZVTKMYGSR-UHFFFAOYSA-N
XLogP3.34
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate with MolForge

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Related Compounds

ethyl 12-methoxy-3,5,7-trimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate
CID 110170112
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
ethyl 1,3-dichloro-6,8-dimethylpyrrolo[1,2-a]pyrazine-7-carboxylate
CID 163273456
7-chloro-12-methoxy-5-methyl-3-(2-methylpropyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173700
7-chloro-3-hexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 110173657
ethyl 3-chloro-6-methoxypyridine-2-carboxylate
CID 46311313
7-chloro-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831366
3-ethyl-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 24802718
7-chloro-3-cyclohexyl-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831670
3-bromo-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648403
ethyl 4-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]butanoate
CID 115323105
ethyl 4-(2-amino-5-methoxyimidazo[4,5-b]pyridin-3-yl)butanoate
CID 115322446

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
The IUPAC name of ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate (CID 110170097) is ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
The canonical SMILES for ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate is CCOC(=O)c1c(C)c2c(Cl)nc3ccc(OC)nc3n2c1C.
What is the InChIKey of ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
The InChIKey is FRJBQZVTKMYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3/c1-5-23-16(21)12-8(2)13-14(17)18-10-6-7-11(22-4)19-15(10)20(13)9(12)3/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate?
ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate has a molecular weight of 333.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-12-methoxy-3,5-dimethyl-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-4-carboxylate is sourced from PubChem (CID 110170097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).