methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate

C27H21N3O4 — CID 46633235

IUPACmethyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3cnc4c(C)cccc4c3=O)c2)c1
InChIInChI=1S/C27H21N3O4/c1-18-6-3-11-23-25(18)28-17-30(26(23)32)16-24(31)29-22-10-5-8-20(15-22)13-12-19-7-4-9-21(14-19)27(33)34-2/h3-11,14-15,17H,16H2,1-2H3,(H,29,31)
InChIKeyDYMZWKHSWKNDAZ-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate

methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate (PubChem CID 46633235) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate
PubChem CID46633235
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Namemethyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3cnc4c(C)cccc4c3=O)c2)c1
InChIInChI=1S/C27H21N3O4/c1-18-6-3-11-23-25(18)28-17-30(26(23)32)16-24(31)29-22-10-5-8-20(15-22)13-12-19-7-4-9-21(14-19)27(33)34-2/h3-11,14-15,17H,16H2,1-2H3,(H,29,31)
InChIKeyDYMZWKHSWKNDAZ-UHFFFAOYSA-N
XLogP3.53
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]benzoate
CID 31838386
N-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]butanamide
CID 87026199
N-(3,4-dichlorophenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 27873306
ethyl 2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenoxy]acetate
CID 39268281
N-(2-methoxyphenyl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 17397655
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 27033610
2-methyl-N-[4-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 42123099
N-(5-methyl-1,2-oxazol-3-yl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 27161523
N,N-diethyl-4-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 24529289
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(8-methyl-4-oxoquinazolin-3-yl)acetate
CID 55463148
2-(8-methyl-4-oxoquinazolin-3-yl)-N-(4-methyl-2-pyridinyl)acetamide
CID 35030582
N-(1-methoxypropan-2-yl)-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 17397674

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate (CID 46633235) is methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate is COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cn3cnc4c(C)cccc4c3=O)c2)c1.
What is the InChIKey of methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate?
The InChIKey is DYMZWKHSWKNDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-18-6-3-11-23-25(18)28-17-30(26(23)32)16-24(31)29-22-10-5-8-20(15-22)13-12-19-7-4-9-21(14-19)27(33)34-2/h3-11,14-15,17H,16H2,1-2H3,(H,29,31).
What are the key properties of methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate?
methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate has a molecular weight of 451.48 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-[[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]amino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 46633235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).