3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide

C18H16N4O5 — CID 137007150

IUPAC3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H16N4O5/c23-13-7-10(8-14(24)17(13)26)9-19-22-16(25)6-5-15-20-12-4-2-1-3-11(12)18(27)21-15/h1-4,7-9,23-24,26H,5-6H2,(H,22,25)(H,20,21,27)/b19-9+
InChIKeyQGKMTMJBOCHXNV-DJKKODMXSA-N
MW368.35 g/mol
LogP1.12
Rot. Bonds5

About 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide

3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide (PubChem CID 137007150) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide
PubChem CID137007150
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1cc(O)c(O)c(O)c1
InChIInChI=1S/C18H16N4O5/c23-13-7-10(8-14(24)17(13)26)9-19-22-16(25)6-5-15-20-12-4-2-1-3-11(12)18(27)21-15/h1-4,7-9,23-24,26H,5-6H2,(H,22,25)(H,20,21,27)/b19-9+
InChIKeyQGKMTMJBOCHXNV-DJKKODMXSA-N
XLogP1.12
TPSA147.90 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dihydroxybenzylidene)amino]-2-methyl-4(3H)-quinazolinone
CID 135433285
3-[[(E)-(2,3-dihydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-methylquinazolin-4-one
CID 135676089
3-[[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]amino]-2-propylquinazolin-4-one
CID 135449585
3-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 135562884
3-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinazolin-4-one
CID 137007120
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-methylquinazolin-4(3H)-one
CID 135415379
3-{[(E)-(4-hydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449584
3-{[(E)-(2,4-dihydroxyphenyl)methylidene]amino}-2-propylquinazolin-4(3H)-one
CID 135449589
2-[(E)-2-(2,3,4-trihydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 136168007
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-[(4-methylbenzoyl)amino]benzamide
CID 136961622
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137007136
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137007137

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide (CID 137007150) is 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide is O=C(CCc1nc2ccccc2c(=O)[nH]1)N/N=C/c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide?
The InChIKey is QGKMTMJBOCHXNV-DJKKODMXSA-N. The full InChI is InChI=1S/C18H16N4O5/c23-13-7-10(8-14(24)17(13)26)9-19-22-16(25)6-5-15-20-12-4-2-1-3-11(12)18(27)21-15/h1-4,7-9,23-24,26H,5-6H2,(H,22,25)(H,20,21,27)/b19-9+.
What are the key properties of 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide?
3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide has a molecular weight of 368.35 g/mol, XLogP of 1.12, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-3H-quinazolin-2-yl)-N-[(E)-(3,4,5-trihydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 137007150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).