methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate

C23H27N3O3 — CID 7201872

IUPACmethyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
SMILESCOC(=O)CCCn1c([C@H](C)NCCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O3/c1-17(24-15-14-18-9-4-3-5-10-18)22-25-20-12-7-6-11-19(20)23(28)26(22)16-8-13-21(27)29-2/h3-7,9-12,17,24H,8,13-16H2,1-2H3/t17-/m0/s1
InChIKeyPIVYXHWIQMTKOW-KRWDZBQOSA-N
MW393.49 g/mol
LogP3.24
Rot. Bonds9

About methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate

methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate (PubChem CID 7201872) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
PubChem CID7201872
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Namemethyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate
SMILESCOC(=O)CCCn1c([C@H](C)NCCc2ccccc2)nc2ccccc2c1=O
InChIInChI=1S/C23H27N3O3/c1-17(24-15-14-18-9-4-3-5-10-18)22-25-20-12-7-6-11-19(20)23(28)26(22)16-8-13-21(27)29-2/h3-7,9-12,17,24H,8,13-16H2,1-2H3/t17-/m0/s1
InChIKeyPIVYXHWIQMTKOW-KRWDZBQOSA-N
XLogP3.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate with MolForge

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Related Compounds

2-[(1R)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283524
2-[(1S)-1-(butylamino)ethyl]-3-propylquinazolin-4-one
CID 7283521
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165
2-[(1S)-1-(benzylamino)ethyl]-3-propylquinazolin-4-one
CID 769672
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
3-benzyl-2-[(1R)-1-(ethylamino)ethyl]quinazolin-4-one
CID 769316
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803
3-ethyl-2-[1-(propylamino)ethyl]quinazolin-4-one
CID 5203497
methyl 8-[4-(2-methyl-4-oxoquinazolin-3-yl)butanoylamino]octanoate
CID 71851736
2-[(1S)-1-(2-methylpropylamino)ethyl]-3-propylquinazolin-4-one
CID 769666
3-benzyl-2-[(1S)-1-(2-methylpropylamino)ethyl]quinazolin-4-one
CID 769323
3-benzyl-2-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]quinazolin-4-one
CID 1052006

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate?
The IUPAC name of methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate (CID 7201872) is methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate?
The canonical SMILES for methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate is COC(=O)CCCn1c([C@H](C)NCCc2ccccc2)nc2ccccc2c1=O.
What is the InChIKey of methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate?
The InChIKey is PIVYXHWIQMTKOW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-17(24-15-14-18-9-4-3-5-10-18)22-25-20-12-7-6-11-19(20)23(28)26(22)16-8-13-21(27)29-2/h3-7,9-12,17,24H,8,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate?
methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate has a molecular weight of 393.49 g/mol, XLogP of 3.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-oxo-2-[(1S)-1-(2-phenylethylamino)ethyl]quinazolin-3-yl]butanoate is sourced from PubChem (CID 7201872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).