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

C25H25N5O5 — CID 662340

IUPACethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N/C(=O)c1cccnc1
InChIInChI=1S/C25H25N5O5/c1-4-35-25(33)19-14-18-21(27-20-16(2)8-6-11-30(20)24(18)32)29(12-7-13-34-3)22(19)28-23(31)17-9-5-10-26-15-17/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3/b28-22+
InChIKeyGYPYMLWOKJUWOX-XAYXJRQQSA-N
MW475.51 g/mol
LogP2.31
Rot. Bonds7

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

ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 662340) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID662340
Molecular FormulaC25H25N5O5
Molecular Weight475.51 g/mol
Exact Mass475.19
IUPAC Nameethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N/C(=O)c1cccnc1
InChIInChI=1S/C25H25N5O5/c1-4-35-25(33)19-14-18-21(27-20-16(2)8-6-11-30(20)24(18)32)29(12-7-13-34-3)22(19)28-23(31)17-9-5-10-26-15-17/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3/b28-22+
InChIKeyGYPYMLWOKJUWOX-XAYXJRQQSA-N
XLogP2.31
TPSA117.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-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

methyl (2E)-3-{2-ethyl-9-methyl-10-oxo-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-13-yl}prop-2-enoate
CID 5327623
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-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
Nevirapin 2,4-Disubstituted deriv. 12c
CID 464564
N-[3-cyano-1-(3-methoxypropyl)-10-methyl-5-oxidanylidene-dipyrido[3,4-c:1'',2''-f]pyrimidin-2-ylidene]pyridine-4-carboxamide
CID 662796
Ethyl 7-(3-ethoxypropyl)-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 664735
N-[3-Cyano-8-methyl-10-oxo-1-pentyl-1,10-dihydro-1,9,10a-triaza-anthracen-(2E)-ylidene]-nicotinamid e
CID 2014688
ethyl (2E)-1-butyl-5-oxo-2-[(pyridin-3-ylcarbonyl)imino]-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2058645
ethyl (2E)-2-(isonicotinoylimino)-1-isopropyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2155914
N-[1-Butyl-3-cyano-8-methyl-10-oxo-1,10-dihydro-1,9,10a-triaza-anthracen-(2E)-ylidene]-nicotinamide
CID 4268164

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 662340) is ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-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 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCOC)/c1=N/C(=O)c1cccnc1.
What is the InChIKey of ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is GYPYMLWOKJUWOX-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-4-35-25(33)19-14-18-21(27-20-16(2)8-6-11-30(20)24(18)32)29(12-7-13-34-3)22(19)28-23(31)17-9-5-10-26-15-17/h5-6,8-11,14-15H,4,7,12-13H2,1-3H3/b28-22+.
What are the key properties of ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 475.51 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-methoxypropyl)-11-methyl-2-oxo-6-(pyridine-3-carbonylimino)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 662340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).