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

C28H32N4O4 — CID 46489633

IUPAC4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)CC2)cc1
InChIInChI=1S/C28H32N4O4/c1-20(33)21-9-11-22(12-10-21)29-16-18-30(19-17-29)25(34)8-5-15-31-27(36)23-6-3-4-7-24(23)32-26(35)13-14-28(31,32)2/h3-4,6-7,9-12H,5,8,13-19H2,1-2H3
InChIKeyXPKOBOHDKHGCBJ-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.32
Rot. Bonds6

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

4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 46489633) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID46489633
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC Name4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCC(=O)c1ccc(N2CCN(C(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)CC2)cc1
InChIInChI=1S/C28H32N4O4/c1-20(33)21-9-11-22(12-10-21)29-16-18-30(19-17-29)25(34)8-5-15-31-27(36)23-6-3-4-7-24(23)32-26(35)13-14-28(31,32)2/h3-4,6-7,9-12H,5,8,13-19H2,1-2H3
InChIKeyXPKOBOHDKHGCBJ-UHFFFAOYSA-N
XLogP3.32
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione with MolForge

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Related Compounds

4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55604984
4-[4-(2-azaspiro[5.5]undec-9-en-2-yl)-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 86951799
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-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide
CID 55791382
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 95244146
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
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 60508043
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)butanamide
CID 78859579
4-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(3S)-3-(2-oxopyrrolidin-1-yl)pentyl]butanamide
CID 52518654
N'-[4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)butanoyl]-2-fluorobenzohydrazide
CID 55604819

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 46489633) is 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is CC(=O)c1ccc(N2CCN(C(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)CC2)cc1.
What is the InChIKey of 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is XPKOBOHDKHGCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-20(33)21-9-11-22(12-10-21)29-16-18-30(19-17-29)25(34)8-5-15-31-27(36)23-6-3-4-7-24(23)32-26(35)13-14-28(31,32)2/h3-4,6-7,9-12H,5,8,13-19H2,1-2H3.
What are the key properties of 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 488.59 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 46489633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).