methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate

C24H25N3O5 — CID 55608229

IUPACmethyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)cc1
InChIInChI=1S/C24H25N3O5/c1-24-13-11-21(29)27(24)19-6-4-3-5-18(19)22(30)26(24)15-20(28)25-14-12-16-7-9-17(10-8-16)23(31)32-2/h3-10H,11-15H2,1-2H3,(H,25,28)
InChIKeySGAHQWJSHBUERW-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.13
Rot. Bonds6

About methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate

methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate (PubChem CID 55608229) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate
PubChem CID55608229
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namemethyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)cc1
InChIInChI=1S/C24H25N3O5/c1-24-13-11-21(29)27(24)19-6-4-3-5-18(19)22(30)26(24)15-20(28)25-14-12-16-7-9-17(10-8-16)23(31)32-2/h3-10H,11-15H2,1-2H3,(H,25,28)
InChIKeySGAHQWJSHBUERW-UHFFFAOYSA-N
XLogP2.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]-4-hydroxybenzamide
CID 55868464
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[4-(ethoxymethyl)phenyl]methyl]acetamide
CID 55609283
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55908095
methyl 5-[[2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetyl]amino]thiophene-2-carboxylate
CID 39103573
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3,5-dimethylpiperidin-1-yl)ethyl]acetamide
CID 55723472
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55578058
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(3-pyrazol-1-ylpropyl)acetamide
CID 51937834
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 55578333
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]acetamide
CID 166416429
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-benzothiazol-2-yl)propyl]acetamide
CID 55607530
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate (CID 55608229) is methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)CN2C(=O)c3ccccc3N3C(=O)CCC23C)cc1.
What is the InChIKey of methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate?
The InChIKey is SGAHQWJSHBUERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-24-13-11-21(29)27(24)19-6-4-3-5-18(19)22(30)26(24)15-20(28)25-14-12-16-7-9-17(10-8-16)23(31)32-2/h3-10H,11-15H2,1-2H3,(H,25,28).
What are the key properties of methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate?
methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate has a molecular weight of 435.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate is sourced from PubChem (CID 55608229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).