ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

C18H23N3O3 — CID 177128130

IUPACethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCC(=O)N3C
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)20-9-7-14-13(11-20)12-5-4-6-15-17(12)21(14)10-8-16(22)19(15)2/h4-6,13-14H,3,7-11H2,1-2H3
InChIKeyQDEMARFKVXCESI-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.19
Rot. Bonds1

About ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate

ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (PubChem CID 177128130) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
PubChem CID177128130
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate
SMILESCCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCC(=O)N3C
InChIInChI=1S/C18H23N3O3/c1-3-24-18(23)20-9-7-14-13(11-20)12-5-4-6-15-17(12)21(14)10-8-16(22)19(15)2/h4-6,13-14H,3,7-11H2,1-2H3
InChIKeyQDEMARFKVXCESI-UHFFFAOYSA-N
XLogP2.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22735535
ethyl (10R,15S)-4-ethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 21302621
methyl 4-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 177208120
ethyl spiro[1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4,1'-cyclopropane]-12-carboxylate
CID 174266114
ethyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;(3Z)-3-methylhexa-1,3,5-triene
CID 177177729
ethyl 2,2,4-trimethyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 22036775
ethyl (10R,15S)-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 20578971
ethyl (4aS,9bR)-5-(2-amino-2-oxoethyl)-6-bromo-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59317961
CID 169230568
CID 169230568
ethyl (2S,10S,15S)-4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate
CID 154942705
benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10(15)-tetraene-12-carboxylate;benzyl 4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-12-carboxylate;methane
CID 163920242
(10R,15S)-12-[2-(2,3-dihydro-1-benzofuran-7-yloxy)ethyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
CID 177208594

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The IUPAC name of ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate (CID 177128130) is ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate.
What is the SMILES notation for ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The canonical SMILES for ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is CCOC(=O)N1CCC2C(C1)c1cccc3c1N2CCC(=O)N3C.
What is the InChIKey of ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
The InChIKey is QDEMARFKVXCESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-3-24-18(23)20-9-7-14-13(11-20)12-5-4-6-15-17(12)21(14)10-8-16(22)19(15)2/h4-6,13-14H,3,7-11H2,1-2H3.
What are the key properties of ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate?
ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-7-oxo-6,10,14-triazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene-14-carboxylate is sourced from PubChem (CID 177128130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).