N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide

C24H27N3O3 — CID 78517831

IUPACN-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
SMILESCCCCc1ccc(NC(=O)CCN2C(=O)C3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-2-3-6-17-9-11-20(12-10-17)25-22(28)13-14-26-23(29)21-15-18-7-4-5-8-19(18)16-27(21)24(26)30/h4-5,7-12,21H,2-3,6,13-16H2,1H3,(H,25,28)
InChIKeyUTFXGXNRAWAHGY-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.75
Rot. Bonds7

About N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide

N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide (PubChem CID 78517831) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
PubChem CID78517831
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
SMILESCCCCc1ccc(NC(=O)CCN2C(=O)C3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-2-3-6-17-9-11-20(12-10-17)25-22(28)13-14-26-23(29)21-15-18-7-4-5-8-19(18)16-27(21)24(26)30/h4-5,7-12,21H,2-3,6,13-16H2,1H3,(H,25,28)
InChIKeyUTFXGXNRAWAHGY-UHFFFAOYSA-N
XLogP3.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
CID 73399864
3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 78523845
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
CID 7679501
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
CID 7646877
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
CID 7677849
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanoic acid
CID 4869128
N-(4-butylphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 78808991
(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
CID 7097256
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
CID 73399812
4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 73403121
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide?
The IUPAC name of N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide (CID 78517831) is N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide.
What is the SMILES notation for N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide?
The canonical SMILES for N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide is CCCCc1ccc(NC(=O)CCN2C(=O)C3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide?
The InChIKey is UTFXGXNRAWAHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-6-17-9-11-20(12-10-17)25-22(28)13-14-26-23(29)21-15-18-7-4-5-8-19(18)16-27(21)24(26)30/h4-5,7-12,21H,2-3,6,13-16H2,1H3,(H,25,28).
What are the key properties of N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide?
N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide has a molecular weight of 405.50 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide is sourced from PubChem (CID 78517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).