3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide

C22H27N3O3 — CID 48874765

IUPAC3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCC1CC=CCC1
InChIInChI=1S/C22H27N3O3/c1-22-13-11-20(27)25(22)18-10-6-5-9-17(18)21(28)24(22)14-12-19(26)23-15-16-7-3-2-4-8-16/h2-3,5-6,9-10,16H,4,7-8,11-15H2,1H3,(H,23,26)
InChIKeyPLBNIHIEZBGFJT-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.85
Rot. Bonds5

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

3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide (PubChem CID 48874765) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
PubChem CID48874765
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCC1CC=CCC1
InChIInChI=1S/C22H27N3O3/c1-22-13-11-20(27)25(22)18-10-6-5-9-17(18)21(28)24(22)14-12-19(26)23-15-16-7-3-2-4-8-16/h2-3,5-6,9-10,16H,4,7-8,11-15H2,1H3,(H,23,26)
InChIKeyPLBNIHIEZBGFJT-UHFFFAOYSA-N
XLogP2.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]propanamide
CID 35218212
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-propylpropanamide
CID 46437673
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]propanamide
CID 55597019
3-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]propanamide
CID 51936839
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
N-[[(3R)-1-[3-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]propanoyl]piperidin-3-yl]methyl]-2-methylpropanamide
CID 52518018
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
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
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2-ethylsulfonylphenyl)propanamide
CID 55612952

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-(cyclohex-3-en-1-ylmethyl)propanamide?
The IUPAC name of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide (CID 48874765) is 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide.
What is the SMILES notation for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide?
The canonical SMILES for 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCC(=O)NCC1CC=CCC1.
What is the InChIKey of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide?
The InChIKey is PLBNIHIEZBGFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-22-13-11-20(27)25(22)18-10-6-5-9-17(18)21(28)24(22)14-12-19(26)23-15-16-7-3-2-4-8-16/h2-3,5-6,9-10,16H,4,7-8,11-15H2,1H3,(H,23,26).
What are the key properties of 3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide?
3-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohex-3-en-1-ylmethyl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-(cyclohex-3-en-1-ylmethyl)propanamide is sourced from PubChem (CID 48874765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).