ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate

C31H33N3O5 — CID 3201838

IUPACethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate
SMILESCCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33N3O5/c1-4-6-28-33-27-16-13-24(32-29(35)17-18-30(36)39-5-2)19-26(27)31(37)34(28)20-21-7-9-22(10-8-21)23-11-14-25(38-3)15-12-23/h7-16,19H,4-6,17-18,20H2,1-3H3,(H,32,35)
InChIKeyOCTJRRFJQRERNB-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.35
Rot. Bonds11

About ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate

ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate (PubChem CID 3201838) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate
PubChem CID3201838
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Nameethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate
SMILESCCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33N3O5/c1-4-6-28-33-27-16-13-24(32-29(35)17-18-30(36)39-5-2)19-26(27)31(37)34(28)20-21-7-9-22(10-8-21)23-11-14-25(38-3)15-12-23/h7-16,19H,4-6,17-18,20H2,1-3H3,(H,32,35)
InChIKeyOCTJRRFJQRERNB-UHFFFAOYSA-N
XLogP5.35
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate (CID 3201838) is ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate is CCCc1nc2ccc(NC(=O)CCC(=O)OCC)cc2c(=O)n1Cc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate?
The InChIKey is OCTJRRFJQRERNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-4-6-28-33-27-16-13-24(32-29(35)17-18-30(36)39-5-2)19-26(27)31(37)34(28)20-21-7-9-22(10-8-21)23-11-14-25(38-3)15-12-23/h7-16,19H,4-6,17-18,20H2,1-3H3,(H,32,35).
What are the key properties of ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate?
ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate has a molecular weight of 527.62 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 3201838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).