ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate

C19H23N3O5 — CID 141448946

IUPACethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate
SMILESCCOC(=O)CCCC/C=C/C(=O)Nc1cc2c(=O)[nH]cnc2cc1OC
InChIInChI=1S/C19H23N3O5/c1-3-27-18(24)9-7-5-4-6-8-17(23)22-15-10-13-14(11-16(15)26-2)20-12-21-19(13)25/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,22,23)(H,20,21,25)/b8-6+
InChIKeyIDFWFZVAQCDBHU-SOFGYWHQSA-N
MW373.41 g/mol
LogP2.55
Rot. Bonds9

About ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate

ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate (PubChem CID 141448946) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate
PubChem CID141448946
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nameethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate
SMILESCCOC(=O)CCCC/C=C/C(=O)Nc1cc2c(=O)[nH]cnc2cc1OC
InChIInChI=1S/C19H23N3O5/c1-3-27-18(24)9-7-5-4-6-8-17(23)22-15-10-13-14(11-16(15)26-2)20-12-21-19(13)25/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,22,23)(H,20,21,25)/b8-6+
InChIKeyIDFWFZVAQCDBHU-SOFGYWHQSA-N
XLogP2.55
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]heptanoate
CID 136597375
ethyl 2-[[(E)-6-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-6-oxohex-4-enyl]-methylamino]acetate
CID 22270189
6,7-dimethoxy-3H-quinazolin-4-one;formamide
CID 158241473
7-methoxy-6-methyl-3H-quinazolin-4-one
CID 135980182
ethyl 2-[[4-[[7-methoxy-4-(3-methylanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 67024464
(Z)-3-(2,3-dimethoxyphenyl)-N-(4-oxo-3H-quinazolin-6-yl)prop-2-enamide
CID 136696075
7-(2-chloroethoxy)-6-methoxy-3H-quinazolin-4-one
CID 135589778
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 2-[[(E)-4-[[4-(3-cyanoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 22270063
ethyl (E)-12-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]-10-oxododec-8-enoate
CID 58685901
6-methoxy-7-[2-(2-methoxyethoxy)ethoxy]-3H-quinazolin-4-one
CID 135742285
ethyl (E)-10-oxo-12-phenyldodec-8-enoate
CID 11652605

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate?
The IUPAC name of ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate (CID 141448946) is ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate.
What is the SMILES notation for ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate?
The canonical SMILES for ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate is CCOC(=O)CCCC/C=C/C(=O)Nc1cc2c(=O)[nH]cnc2cc1OC.
What is the InChIKey of ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate?
The InChIKey is IDFWFZVAQCDBHU-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-3-27-18(24)9-7-5-4-6-8-17(23)22-15-10-13-14(11-16(15)26-2)20-12-21-19(13)25/h6,8,10-12H,3-5,7,9H2,1-2H3,(H,22,23)(H,20,21,25)/b8-6+.
What are the key properties of ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate?
ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate has a molecular weight of 373.41 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-8-[(7-methoxy-4-oxo-3H-quinazolin-6-yl)amino]-8-oxooct-6-enoate is sourced from PubChem (CID 141448946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).