methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate

C28H25N5O5 — CID 20755141

IUPACmethyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cn2c(=O)c3cc(C(=O)NCc4ccc(OC)cc4)ccc3n3cnnc23)cc1
InChIInChI=1S/C28H25N5O5/c1-37-22-10-7-19(8-11-22)15-29-26(35)21-9-12-24-23(14-21)27(36)32(28-31-30-17-33(24)28)16-20-5-3-18(4-6-20)13-25(34)38-2/h3-12,14,17H,13,15-16H2,1-2H3,(H,29,35)
InChIKeyNDQDDGNQANYXSN-UHFFFAOYSA-N
MW511.54 g/mol
LogP2.75
Rot. Bonds8

About methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate

methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate (PubChem CID 20755141) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate
PubChem CID20755141
Molecular FormulaC28H25N5O5
Molecular Weight511.54 g/mol
Exact Mass511.19
IUPAC Namemethyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(Cn2c(=O)c3cc(C(=O)NCc4ccc(OC)cc4)ccc3n3cnnc23)cc1
InChIInChI=1S/C28H25N5O5/c1-37-22-10-7-19(8-11-22)15-29-26(35)21-9-12-24-23(14-21)27(36)32(28-31-30-17-33(24)28)16-20-5-3-18(4-6-20)13-25(34)38-2/h3-12,14,17H,13,15-16H2,1-2H3,(H,29,35)
InChIKeyNDQDDGNQANYXSN-UHFFFAOYSA-N
XLogP2.75
TPSA116.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate (CID 20755141) is methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(Cn2c(=O)c3cc(C(=O)NCc4ccc(OC)cc4)ccc3n3cnnc23)cc1.
What is the InChIKey of methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate?
The InChIKey is NDQDDGNQANYXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-37-22-10-7-19(8-11-22)15-29-26(35)21-9-12-24-23(14-21)27(36)32(28-31-30-17-33(24)28)16-20-5-3-18(4-6-20)13-25(34)38-2/h3-12,14,17H,13,15-16H2,1-2H3,(H,29,35).
What are the key properties of methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate?
methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate has a molecular weight of 511.54 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[7-[(4-methoxyphenyl)methylcarbamoyl]-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-4-yl]methyl]phenyl]acetate is sourced from PubChem (CID 20755141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).