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

C28H25N5O3 — CID 46438307

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C28H25N5O3/c1-28-16-14-26(35)33(28)23-8-4-2-6-21(23)27(36)32(28)17-15-25(34)30-19-10-12-20(13-11-19)31-18-29-22-7-3-5-9-24(22)31/h2-13,18H,14-17H2,1H3,(H,30,34)
InChIKeyDVEKAPNHSNUSRT-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.35
Rot. Bonds5

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

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide (PubChem CID 46438307) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide
PubChem CID46438307
Molecular FormulaC28H25N5O3
Molecular Weight479.54 g/mol
Exact Mass479.20
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1
InChIInChI=1S/C28H25N5O3/c1-28-16-14-26(35)33(28)23-8-4-2-6-21(23)27(36)32(28)17-15-25(34)30-19-10-12-20(13-11-19)31-18-29-22-7-3-5-9-24(22)31/h2-13,18H,14-17H2,1H3,(H,30,34)
InChIKeyDVEKAPNHSNUSRT-UHFFFAOYSA-N
XLogP4.35
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
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-(3,4-diethoxyphenyl)propanamide
CID 46438756
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-(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
N-[4-(benzimidazol-1-yl)phenyl]butanamide
CID 17479709
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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 46597234
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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[5-(cyclohexylmethyl)-1H-pyrazol-3-yl]propanamide
CID 60524840
3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(2R)-6-methylheptan-2-yl]propanamide
CID 51872736
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-[2-(4-chlorophenyl)acetyl]propanehydrazide
CID 43072347
N-[4-(benzimidazol-1-yl)phenyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24513496

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-[4-(benzimidazol-1-yl)phenyl]propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide (CID 46438307) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide?
The InChIKey is DVEKAPNHSNUSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-28-16-14-26(35)33(28)23-8-4-2-6-21(23)27(36)32(28)17-15-25(34)30-19-10-12-20(13-11-19)31-18-29-22-7-3-5-9-24(22)31/h2-13,18H,14-17H2,1H3,(H,30,34).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[4-(benzimidazol-1-yl)phenyl]propanamide has a molecular weight of 479.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 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-[4-(benzimidazol-1-yl)phenyl]propanamide is sourced from PubChem (CID 46438307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).