ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate

C18H24N2O5 — CID 136597375

IUPACethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate
SMILES[2H]C([2H])([2H])Oc1cc2nc[nH]c(=O)c2cc1OCCCCCCC(=O)OCC
InChIInChI=1S/C18H24N2O5/c1-3-24-17(21)8-6-4-5-7-9-25-16-10-13-14(11-15(16)23-2)19-12-20-18(13)22/h10-12H,3-9H2,1-2H3,(H,19,20,22)/i2D3
InChIKeyLGJBBWIUNZYXNM-BMSJAHLVSA-N
MW351.42 g/mol
LogP2.82
Rot. Bonds11

About ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate

ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate (PubChem CID 136597375) has the molecular formula C18H24N2O5 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate
PubChem CID136597375
Molecular FormulaC18H24N2O5
Molecular Weight351.42 g/mol
Exact Mass351.19
IUPAC Nameethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate
SMILES[2H]C([2H])([2H])Oc1cc2nc[nH]c(=O)c2cc1OCCCCCCC(=O)OCC
InChIInChI=1S/C18H24N2O5/c1-3-24-17(21)8-6-4-5-7-9-25-16-10-13-14(11-15(16)23-2)19-12-20-18(13)22/h10-12H,3-9H2,1-2H3,(H,19,20,22)/i2D3
InChIKeyLGJBBWIUNZYXNM-BMSJAHLVSA-N
XLogP2.82
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate with MolForge

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Related Compounds

ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate
CID 141448946
6,7-bis(2-methoxyethoxy)-3H-quinazolin-4-one;ethane
CID 143274794
6-methoxy-7-[2-(2-methoxyethoxy)ethoxy]-3H-quinazolin-4-one
CID 135742285
7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135589778
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
6-methoxy-7-(2-methylsulfanylethoxy)-3H-quinazolin-4-one;hydrochloride
CID 135549386
6,7-dimethoxy-3H-quinazolin-4-one;formamide
CID 158241473
ethyl 7-[4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 45141768
6-methoxy-7-(2-pyrrol-1-ylethoxy)-3H-quinazolin-4-one
CID 135442261
ethyl 4-oxo-3H-quinazoline-6-carboxylate
CID 135742218
tert-butyl 4-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]piperidine-1-carboxylate
CID 172784029
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate?
The IUPAC name of ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate (CID 136597375) is ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate.
What is the SMILES notation for ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate?
The canonical SMILES for ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate is [2H]C([2H])([2H])Oc1cc2nc[nH]c(=O)c2cc1OCCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate?
The InChIKey is LGJBBWIUNZYXNM-BMSJAHLVSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-3-24-17(21)8-6-4-5-7-9-25-16-10-13-14(11-15(16)23-2)19-12-20-18(13)22/h10-12H,3-9H2,1-2H3,(H,19,20,22)/i2D3.
What are the key properties of ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate?
ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate has a molecular weight of 351.42 g/mol, XLogP of 2.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate is sourced from PubChem (CID 136597375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).