ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate

C20H22N4O4 — CID 3504886

IUPACethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)C1
InChIInChI=1S/C20H22N4O4/c1-3-28-20(27)13-7-6-9-23(12-13)19(26)15-11-14-17(22(15)2)21-16-8-4-5-10-24(16)18(14)25/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3
InChIKeyFTBQPEHPYLKTGX-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.60
Rot. Bonds3

About ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate

ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate (PubChem CID 3504886) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
PubChem CID3504886
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Nameethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)C1
InChIInChI=1S/C20H22N4O4/c1-3-28-20(27)13-7-6-9-23(12-13)19(26)15-11-14-17(22(15)2)21-16-8-4-5-10-24(16)18(14)25/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3
InChIKeyFTBQPEHPYLKTGX-UHFFFAOYSA-N
XLogP1.60
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate with MolForge

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Related Compounds

6-methyl-5-(3-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3504883
5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7030377
ethyl (3R)-1-(1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 81344401
ethyl (3R)-1-(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate
CID 2158475
ethyl 1-[3-(2-methylimidazo[1,2-a]pyridin-3-yl)propanoyl]piperidine-3-carboxylate
CID 84565211
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidine-3-carboxylate
CID 42877502
ethyl 1-(2-methylpyrazole-3-carbonyl)piperidine-3-carboxylate
CID 43664914
ethyl (3S)-1-(1-cyclopropylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 115535626
6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 90586930
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
ethyl (3S)-1-(2-methylbenzoyl)piperidine-3-carboxylate
CID 81345354

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate (CID 3504886) is ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2C)C1.
What is the InChIKey of ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate?
The InChIKey is FTBQPEHPYLKTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-3-28-20(27)13-7-6-9-23(12-13)19(26)15-11-14-17(22(15)2)21-16-8-4-5-10-24(16)18(14)25/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3.
What are the key properties of ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate?
ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-methyl-2-oxo-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 3504886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).