ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C21H19N5O3 — CID 660154

IUPACethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C21H19N5O3/c1-3-29-21(28)15-10-16-19(24-18-13(2)6-5-9-25(18)20(16)27)26(17(15)22)12-14-7-4-8-23-11-14/h4-11,22H,3,12H2,1-2H3/b22-17+
InChIKeyOSKUGSYJEMOGLK-OQKWZONESA-N
MW389.42 g/mol
LogP2.06
Rot. Bonds4

About ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 660154) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID660154
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Nameethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1
InChIInChI=1S/C21H19N5O3/c1-3-29-21(28)15-10-16-19(24-18-13(2)6-5-9-25(18)20(16)27)26(17(15)22)12-14-7-4-8-23-11-14/h4-11,22H,3,12H2,1-2H3/b22-17+
InChIKeyOSKUGSYJEMOGLK-OQKWZONESA-N
XLogP2.06
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Related Compounds

2-Imino-5-oxo-1-(3-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 646508
2-Imino-10-methyl-5-oxo-1-(3-pyridinylmethyl)-N-(tetrahydro-2-furanylmet hyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 652081
1-Ethyl-2-imino-8-methyl-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 651452
2-imino-10-methyl-5-oxo-1-phenethyl-N-(pyridin-3-ylmethyl)-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
CID 1077312
2-Imino-8-methyl-10-oxo-1-(tetrahydro-furan-2-ylmethyl)-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid (pyridin-3-ylmethyl)-amide
CID 3151315
1-(3-Ethoxypropyl)-2-imino-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 2927414
Methyl 2-imino-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxylate
CID 1077411
2-Imino-10-methyl-N-(2-(4-morpholinyl)ethyl)-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 1309471
2-Imino-10-methyl-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 1039968
Methyl 2-imino-10-methyl-5-oxo-1-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 660153
(Z)-ethyl 1-(3-methoxypropyl)-10-methyl-2-(nicotinoylimino)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 662340
N-butyl-6-imino-11-methyl-2-oxo-7-[(pyridin-4-yl)methyl]-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 663729

Frequently Asked Questions

What is the IUPAC name of ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 660154) is ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1\c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc2n1Cc1cccnc1.
What is the InChIKey of ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is OSKUGSYJEMOGLK-OQKWZONESA-N. The full InChI is InChI=1S/C21H19N5O3/c1-3-29-21(28)15-10-16-19(24-18-13(2)6-5-9-25(18)20(16)27)26(17(15)22)12-14-7-4-8-23-11-14/h4-11,22H,3,12H2,1-2H3/b22-17+.
What are the key properties of ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-imino-11-methyl-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 660154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).