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

C18H20N4O4 — CID 2770968

IUPACethyl 6-imino-7-(3-methoxypropyl)-2-oxo-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)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C18H20N4O4/c1-3-26-18(24)12-11-13-16(22(15(12)19)9-6-10-25-2)20-14-7-4-5-8-21(14)17(13)23/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3/b19-15+
InChIKeyWTAVLCNPXCXFJO-XDJHFCHBSA-N
MW356.38 g/mol
LogP1.34
Rot. Bonds6

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

ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2770968) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2770968
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Nameethyl 6-imino-7-(3-methoxypropyl)-2-oxo-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)n3ccccc3nc2n1CCCOC
InChIInChI=1S/C18H20N4O4/c1-3-26-18(24)12-11-13-16(22(15(12)19)9-6-10-25-2)20-14-7-4-5-8-21(14)17(13)23/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3/b19-15+
InChIKeyWTAVLCNPXCXFJO-XDJHFCHBSA-N
XLogP1.34
TPSA98.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-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

1-Allyl-2-imino-N-(3-methoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 2929050
Methyl 1-ethyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxylate
CID 649167
Methyl 1-allyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 651529
(Z)-ethyl 2-(acetylimino)-1-(3-ethoxypropyl)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 663425
(Z)-ethyl 2-(acetylimino)-1-(2-methoxyethyl)-10-methyl-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2003230
ethyl 2-(acetylimino)-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2058026
ethyl (2Z)-2-[(2,2-dimethylpropanoyl)imino]-1-(3-methoxypropyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 2152426
(2-imino-8-methyl-5-oxo-1-prop-2-enyl(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl))-N-(3-methoxypropyl)carboxamide
CID 3151326
Ethyl 1-ethyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 706420
Ethyl 2-imino-10-methyl-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 706445
ethyl 1-cyclopentyl-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxylate
CID 1077533
Ethyl 2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxylate
CID 2770967

Frequently Asked Questions

What is the IUPAC name of ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2770968) is ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-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-7-(3-methoxypropyl)-2-oxo-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)n3ccccc3nc2n1CCCOC.
What is the InChIKey of ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is WTAVLCNPXCXFJO-XDJHFCHBSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-3-26-18(24)12-11-13-16(22(15(12)19)9-6-10-25-2)20-14-7-4-5-8-21(14)17(13)23/h4-5,7-8,11,19H,3,6,9-10H2,1-2H3/b19-15+.
What are the key properties of ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2770968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).