4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

C28H28N2O3 — CID 139218315

IUPAC4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3N3C(=O)CCC23c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O3/c1-19(2)21-10-12-22(13-11-21)28-17-16-26(31)30(28)25-7-5-4-6-24(25)27(32)29(28)18-20-8-14-23(33-3)15-9-20/h4-15,19H,16-18H2,1-3H3
InChIKeySGJJEHITQKXPFD-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.45
Rot. Bonds5

About 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione

4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (PubChem CID 139218315) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
PubChem CID139218315
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
SMILESCOc1ccc(CN2C(=O)c3ccccc3N3C(=O)CCC23c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H28N2O3/c1-19(2)21-10-12-22(13-11-21)28-17-16-26(31)30(28)25-7-5-4-6-24(25)27(32)29(28)18-20-8-14-23(33-3)15-9-20/h4-15,19H,16-18H2,1-3H3
InChIKeySGJJEHITQKXPFD-UHFFFAOYSA-N
XLogP5.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
(3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129097
4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55604984
(1aR,7bR)-1a-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-1,7b-dihydrocyclopropa[c]isoquinolin-3-one
CID 132604769
1-benzyl-8-[(4-methoxyphenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97372701
(3Z)-3-[(3,8-dimethyl-5-propan-2-ylazulen-1-yl)methylidene]-1-[(4-methoxyphenyl)methyl]indol-2-one
CID 68583412
4-benzyl-N-(2-methylprop-2-enyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139009965
4-benzyl-N-methyl-1,5-dioxo-N-phenyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773303
(2S)-2-(4-methoxyphenyl)-5-oxo-1-phenylpyrrolidine-2-carbonitrile
CID 938010
4-ethyl-1,5-dioxo-N-(1-phenylethyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42885984
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336787
11a-(4-chlorophenyl)-9-methoxy-11H-indolo[1,2-b]isoquinoline-6,12-dione
CID 172635698

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione (CID 139218315) is 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is COc1ccc(CN2C(=O)c3ccccc3N3C(=O)CCC23c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
The InChIKey is SGJJEHITQKXPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-19(2)21-10-12-22(13-11-21)28-17-16-26(31)30(28)25-7-5-4-6-24(25)27(32)29(28)18-20-8-14-23(33-3)15-9-20/h4-15,19H,16-18H2,1-3H3.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione?
4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione has a molecular weight of 440.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3a-(4-propan-2-ylphenyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione is sourced from PubChem (CID 139218315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).