methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate

C21H21N3O4 — CID 17464811

IUPACmethyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1)C(C)C
InChIInChI=1S/C21H21N3O4/c1-13(2)18(21(27)28-3)23-19(25)14-8-10-15(11-9-14)24-12-22-17-7-5-4-6-16(17)20(24)26/h4-13,18H,1-3H3,(H,23,25)
InChIKeyQGULFHPTAVSURS-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.31
Rot. Bonds5

About methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate

methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate (PubChem CID 17464811) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate
PubChem CID17464811
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1)C(C)C
InChIInChI=1S/C21H21N3O4/c1-13(2)18(21(27)28-3)23-19(25)14-8-10-15(11-9-14)24-12-22-17-7-5-4-6-16(17)20(24)26/h4-13,18H,1-3H3,(H,23,25)
InChIKeyQGULFHPTAVSURS-UHFFFAOYSA-N
XLogP2.31
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate with MolForge

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Related Compounds

N-[(4-methoxyphenyl)-phenylmethyl]-4-(4-oxoquinazolin-3-yl)benzamide
CID 24641669
methyl 4-methyl-2-[[3-(4-oxoquinazolin-3-yl)benzoyl]amino]pentanoate
CID 17464812
N'-[4-(diethylamino)benzoyl]-4-(4-oxoquinazolin-3-yl)benzohydrazide
CID 24513988
4-(4-oxoquinazolin-3-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 24512913
4-(4-oxoquinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369967
N-[(3-methylthiophen-2-yl)methyl]-4-(4-oxoquinazolin-3-yl)benzamide
CID 32987474
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
3-[4-(dimethylamino)phenyl]quinazolin-4-one
CID 7719422
4-(benzimidazol-1-yl)-N-butan-2-ylbenzamide
CID 24624881
4-(4-oxoquinazolin-3-yl)-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 24566961
N-benzyl-4-(4-oxoquinazolin-3-yl)-N-propylbenzamide
CID 43020410

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate (CID 17464811) is methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate is COC(=O)C(NC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate?
The InChIKey is QGULFHPTAVSURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(2)18(21(27)28-3)23-19(25)14-8-10-15(11-9-14)24-12-22-17-7-5-4-6-16(17)20(24)26/h4-13,18H,1-3H3,(H,23,25).
What are the key properties of methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate?
methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate has a molecular weight of 379.42 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[4-(4-oxoquinazolin-3-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 17464811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).