1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate

C21H27N3O5 — CID 10023991

IUPAC1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate
SMILESCCOC(=O)/C(CCCCC(=O)OC)=N/n1c(C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C21H27N3O5/c1-5-29-21(27)17(12-8-9-13-18(25)28-4)23-24-19(14(2)3)22-16-11-7-6-10-15(16)20(24)26/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3/b23-17+
InChIKeyWNXAXEKLJWOVNL-HAVVHWLPSA-N
MW401.46 g/mol
LogP3.02
Rot. Bonds9

About 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate

1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate (PubChem CID 10023991) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate.

Molecular Properties

Compound Name1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate
PubChem CID10023991
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate
SMILESCCOC(=O)/C(CCCCC(=O)OC)=N/n1c(C(C)C)nc2ccccc2c1=O
InChIInChI=1S/C21H27N3O5/c1-5-29-21(27)17(12-8-9-13-18(25)28-4)23-24-19(14(2)3)22-16-11-7-6-10-15(16)20(24)26/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3/b23-17+
InChIKeyWNXAXEKLJWOVNL-HAVVHWLPSA-N
XLogP3.02
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
CID 7201872
ethyl (1E)-N-(2-methyl-4-oxoquinazolin-3-yl)ethanimidate
CID 13409713
ethyl 2-[[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl-propan-2-ylcarbamoyl]amino]acetate
CID 42712651
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-methylamino]-4-oxobutanoate
CID 42711700
ethyl 4-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl-hexylamino]-4-oxobutanoate
CID 42711715
3-(4-oxo-2-propan-2-ylquinazolin-3-yl)-2-propan-2-ylquinazolin-4-one
CID 86167686
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-N-propylhexanamide
CID 42712059
methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate
CID 71851736
ethyl 4-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl-propylamino]-4-oxobutanoate
CID 42721828
ethyl 4-[2-(dimethylamino)ethyl-[1-(4-oxo-3-phenylquinazolin-2-yl)ethyl]amino]-4-oxobutanoate
CID 42715489
N-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-propylhexanamide
CID 42711556
methyl 3-[2-[(2S)-1-amino-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]propanoate
CID 7644775

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate?
The IUPAC name of 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate (CID 10023991) is 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate.
What is the SMILES notation for 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate?
The canonical SMILES for 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate is CCOC(=O)/C(CCCCC(=O)OC)=N/n1c(C(C)C)nc2ccccc2c1=O.
What is the InChIKey of 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate?
The InChIKey is WNXAXEKLJWOVNL-HAVVHWLPSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-5-29-21(27)17(12-8-9-13-18(25)28-4)23-24-19(14(2)3)22-16-11-7-6-10-15(16)20(24)26/h6-7,10-11,14H,5,8-9,12-13H2,1-4H3/b23-17+.
What are the key properties of 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate?
1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate has a molecular weight of 401.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 7-O-methyl (2E)-2-(4-oxo-2-propan-2-ylquinazolin-3-yl)iminoheptanedioate is sourced from PubChem (CID 10023991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).