4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide

C22H21Cl2N3O3 — CID 55604725

IUPAC4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O3/c1-22-11-10-20(29)27(22)18-6-3-2-5-15(18)21(30)26(22)12-4-7-19(28)25-17-9-8-14(23)13-16(17)24/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,25,28)
InChIKeyLAFSJYUTZXXGQE-UHFFFAOYSA-N
MW446.33 g/mol
LogP4.71
Rot. Bonds5

About 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide (PubChem CID 55604725) has the molecular formula C22H21Cl2N3O3 and a molecular weight of 446.33 g/mol. Its IUPAC name is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide.

Molecular Properties

Compound Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
PubChem CID55604725
Molecular FormulaC22H21Cl2N3O3
Molecular Weight446.33 g/mol
Exact Mass445.10
IUPAC Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H21Cl2N3O3/c1-22-11-10-20(29)27(22)18-6-3-2-5-15(18)21(30)26(22)12-4-7-19(28)25-17-9-8-14(23)13-16(17)24/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,25,28)
InChIKeyLAFSJYUTZXXGQE-UHFFFAOYSA-N
XLogP4.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-benzylphenyl)butanamide
CID 55605119
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
CID 46597208
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-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55766181
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
CID 55606785
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780273
4-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(thian-4-yl)butanamide
CID 52536446
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide
CID 56573876
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 46491755
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 78860004

Frequently Asked Questions

What is the IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide?
The IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide (CID 55604725) is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide.
What is the SMILES notation for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide?
The canonical SMILES for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide?
The InChIKey is LAFSJYUTZXXGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O3/c1-22-11-10-20(29)27(22)18-6-3-2-5-15(18)21(30)26(22)12-4-7-19(28)25-17-9-8-14(23)13-16(17)24/h2-3,5-6,8-9,13H,4,7,10-12H2,1H3,(H,25,28).
What are the key properties of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide?
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide has a molecular weight of 446.33 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide is sourced from PubChem (CID 55604725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).