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

C25H26N4O5 — CID 46491755

IUPAC4-(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
SMILESCC1Oc2ccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)cc2NC1=O
InChIInChI=1S/C25H26N4O5/c1-15-23(32)27-18-14-16(9-10-20(18)34-15)26-21(30)8-5-13-28-24(33)17-6-3-4-7-19(17)29-22(31)11-12-25(28,29)2/h3-4,6-7,9-10,14-15H,5,8,11-13H2,1-2H3,(H,26,30)(H,27,32)
InChIKeyKICIGSHRNJOUHM-UHFFFAOYSA-N
MW462.51 g/mol
LogP3.12
Rot. Bonds5

About 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

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 (PubChem CID 46491755) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID46491755
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name4-(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
SMILESCC1Oc2ccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)cc2NC1=O
InChIInChI=1S/C25H26N4O5/c1-15-23(32)27-18-14-16(9-10-20(18)34-15)26-21(30)8-5-13-28-24(33)17-6-3-4-7-19(17)29-22(31)11-12-25(28,29)2/h3-4,6-7,9-10,14-15H,5,8,11-13H2,1-2H3,(H,26,30)(H,27,32)
InChIKeyKICIGSHRNJOUHM-UHFFFAOYSA-N
XLogP3.12
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 55946047
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dichlorophenyl)butanamide
CID 55604725
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3,4-diethoxyphenyl)propanamide
CID 46438756
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-benzylphenyl)butanamide
CID 55605119
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-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55766181
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(dimethylamino)-1-phenylethyl]butanamide
CID 78860004
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[phenyl(pyridin-4-yl)methyl]butanamide
CID 55606785
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081
4-amino-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide;hydrochloride
CID 119273981

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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1Oc2ccc(NC(=O)CCCN3C(=O)c4ccccc4N4C(=O)CCC34C)cc2NC1=O.
What is the InChIKey of 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?
The InChIKey is KICIGSHRNJOUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-15-23(32)27-18-14-16(9-10-20(18)34-15)26-21(30)8-5-13-28-24(33)17-6-3-4-7-19(17)29-22(31)11-12-25(28,29)2/h3-4,6-7,9-10,14-15H,5,8,11-13H2,1-2H3,(H,26,30)(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 462.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanamide is sourced from PubChem (CID 46491755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).