3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide

C25H28N4O5 — CID 55599983

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide
SMILESCOCC(=O)Nc1cccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)CCC23C)c1
InChIInChI=1S/C25H28N4O5/c1-25-12-10-23(32)29(25)20-9-4-3-8-19(20)24(33)28(25)13-11-21(30)26-15-17-6-5-7-18(14-17)27-22(31)16-34-2/h3-9,14H,10-13,15-16H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRVOKSOFHQDEYOT-UHFFFAOYSA-N
MW464.52 g/mol
LogP2.28
Rot. Bonds8

About 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide (PubChem CID 55599983) has the molecular formula C25H28N4O5 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide
PubChem CID55599983
Molecular FormulaC25H28N4O5
Molecular Weight464.52 g/mol
Exact Mass464.21
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide
SMILESCOCC(=O)Nc1cccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)CCC23C)c1
InChIInChI=1S/C25H28N4O5/c1-25-12-10-23(32)29(25)20-9-4-3-8-19(20)24(33)28(25)13-11-21(30)26-15-17-6-5-7-18(14-17)27-22(31)16-34-2/h3-9,14H,10-13,15-16H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyRVOKSOFHQDEYOT-UHFFFAOYSA-N
XLogP2.28
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3,4-diethoxyphenyl)propanamide
CID 46438756
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[2-(methoxymethyl)phenyl]propanamide
CID 55780273
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]propanamide
CID 55596868
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]acetamide
CID 166190560
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]propanamide
CID 52658928
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-(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-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 55946047
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(3-chloro-2-fluorophenyl)propanamide
CID 46597208
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
CID 48874765
2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 55605687

Frequently Asked Questions

What is the IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide (CID 55599983) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide is COCC(=O)Nc1cccc(CNC(=O)CCN2C(=O)c3ccccc3N3C(=O)CCC23C)c1.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide?
The InChIKey is RVOKSOFHQDEYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5/c1-25-12-10-23(32)29(25)20-9-4-3-8-19(20)24(33)28(25)13-11-21(30)26-15-17-6-5-7-18(14-17)27-22(31)16-34-2/h3-9,14H,10-13,15-16H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide has a molecular weight of 464.52 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[[3-[(2-methoxyacetyl)amino]phenyl]methyl]propanamide is sourced from PubChem (CID 55599983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).