N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide

C27H33N3O3 — CID 73399864

IUPACN-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
SMILESCCCCc1ccc(NC(=O)CCCCCN2C(=O)C3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C27H33N3O3/c1-2-3-9-20-13-15-23(16-14-20)28-25(31)12-5-4-8-17-29-26(32)24-18-21-10-6-7-11-22(21)19-30(24)27(29)33/h6-7,10-11,13-16,24H,2-5,8-9,12,17-19H2,1H3,(H,28,31)
InChIKeyAJDCOUVEWQHILO-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.92
Rot. Bonds10

About N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide

N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide (PubChem CID 73399864) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
PubChem CID73399864
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC NameN-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
SMILESCCCCc1ccc(NC(=O)CCCCCN2C(=O)C3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C27H33N3O3/c1-2-3-9-20-13-15-23(16-14-20)28-25(31)12-5-4-8-17-29-26(32)24-18-21-10-6-7-11-22(21)19-30(24)27(29)33/h6-7,10-11,13-16,24H,2-5,8-9,12,17-19H2,1H3,(H,28,31)
InChIKeyAJDCOUVEWQHILO-UHFFFAOYSA-N
XLogP4.92
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
CID 78517831
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
CID 7679501
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
CID 7677849
3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 78523845
N-(4-butylphenyl)-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 78808991
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 73403121
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
CID 7646877
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
N-(4-heptylphenyl)heptanamide
CID 101077737
(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)-5-oxo-5-phenylpentanamide
CID 108796131

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide?
The IUPAC name of N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide (CID 73399864) is N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide.
What is the SMILES notation for N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide?
The canonical SMILES for N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide is CCCCc1ccc(NC(=O)CCCCCN2C(=O)C3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide?
The InChIKey is AJDCOUVEWQHILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-2-3-9-20-13-15-23(16-14-20)28-25(31)12-5-4-8-17-29-26(32)24-18-21-10-6-7-11-22(21)19-30(24)27(29)33/h6-7,10-11,13-16,24H,2-5,8-9,12,17-19H2,1H3,(H,28,31).
What are the key properties of N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide?
N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide has a molecular weight of 447.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide is sourced from PubChem (CID 73399864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).