N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

C21H20N4O4 — CID 135680283

IUPACN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCOc1cccc(/C=N/NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1O
InChIInChI=1S/C21H20N4O4/c1-2-29-17-6-3-5-14(19(17)26)12-22-24-20(27)13-8-9-15-16(11-13)23-18-7-4-10-25(18)21(15)28/h3,5-6,8-9,11-12,26H,2,4,7,10H2,1H3,(H,24,27)/b22-12+
InChIKeyJFFRTYKYYLNQLG-WSDLNYQXSA-N
MW392.42 g/mol
LogP2.21
Rot. Bonds5

About N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide

N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (PubChem CID 135680283) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
PubChem CID135680283
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC NameN-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
SMILESCCOc1cccc(/C=N/NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1O
InChIInChI=1S/C21H20N4O4/c1-2-29-17-6-3-5-14(19(17)26)12-22-24-20(27)13-8-9-15-16(11-13)23-18-7-4-10-25(18)21(15)28/h3,5-6,8-9,11-12,26H,2,4,7,10H2,1H3,(H,24,27)/b22-12+
InChIKeyJFFRTYKYYLNQLG-WSDLNYQXSA-N
XLogP2.21
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(E)-(7-ethyl-1H-indol-3-yl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 135680298
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 135680266
N-(2,5-diethoxyphenyl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 26662337
N-[1-(3,4-diethoxyphenyl)ethyl]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 42904912
N-[(Z)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 136787247
4-ethoxy-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135702023
N-ethyl-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-3-carboxamide
CID 22551018
ethyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate;hydrochloride
CID 13171282
N-(3-acetylphenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 9095690
4-bromo-N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 1356754
N'-(3-chlorobenzoyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 24979555
N'-butanoyl-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carbohydrazide
CID 154853312

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The IUPAC name of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide (CID 135680283) is N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide.
What is the SMILES notation for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The canonical SMILES for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is CCOc1cccc(/C=N/NC(=O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1O.
What is the InChIKey of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
The InChIKey is JFFRTYKYYLNQLG-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-2-29-17-6-3-5-14(19(17)26)12-22-24-20(27)13-8-9-15-16(11-13)23-18-7-4-10-25(18)21(15)28/h3,5-6,8-9,11-12,26H,2,4,7,10H2,1H3,(H,24,27)/b22-12+.
What are the key properties of N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide?
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide is sourced from PubChem (CID 135680283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).