4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

C25H28N4O4 — CID 55604984

IUPAC4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4N4C(=O)CCC34C)CC2)cc1
InChIInChI=1S/C25H28N4O4/c1-25-12-11-22(30)29(25)21-6-4-3-5-20(21)24(32)28(25)17-23(31)27-15-13-26(14-16-27)18-7-9-19(33-2)10-8-18/h3-10H,11-17H2,1-2H3
InChIKeyFVCKWCMFEDSLJY-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.34
Rot. Bonds4

About 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 55604984) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID55604984
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCOc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4N4C(=O)CCC34C)CC2)cc1
InChIInChI=1S/C25H28N4O4/c1-25-12-11-22(30)29(25)21-6-4-3-5-20(21)24(32)28(25)17-23(31)27-15-13-26(14-16-27)18-7-9-19(33-2)10-8-18/h3-10H,11-17H2,1-2H3
InChIKeyFVCKWCMFEDSLJY-UHFFFAOYSA-N
XLogP2.34
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3a-methyl-4-[2-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55607692
4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 46489633
3a-methyl-4-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55671393
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4H-isoquinoline-1,3-dione
CID 9272079
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 4692271
2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 55605687
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 55631735
methyl 4-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]ethyl]benzoate
CID 55608229
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 35218212
1-(2-methoxyphenyl)-4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]pyrazine-2,3-dione
CID 51364889

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 55604984) is 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is COc1ccc(N2CCN(C(=O)CN3C(=O)c4ccccc4N4C(=O)CCC34C)CC2)cc1.
What is the InChIKey of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is FVCKWCMFEDSLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-25-12-11-22(30)29(25)21-6-4-3-5-20(21)24(32)28(25)17-23(31)27-15-13-26(14-16-27)18-7-9-19(33-2)10-8-18/h3-10H,11-17H2,1-2H3.
What are the key properties of 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 448.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 55604984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).