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

C25H29N3O3 — CID 73399812

IUPAC6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
SMILESCC(NC(=O)CCCCCN1C(=O)C2Cc3ccccc3CN2C1=O)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-18(19-10-4-2-5-11-19)26-23(29)14-6-3-9-15-27-24(30)22-16-20-12-7-8-13-21(20)17-28(22)25(27)31/h2,4-5,7-8,10-13,18,22H,3,6,9,14-17H2,1H3,(H,26,29)
InChIKeyLMJZUSGNFXANIL-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.81
Rot. Bonds8

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

6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide (PubChem CID 73399812) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
PubChem CID73399812
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide
SMILESCC(NC(=O)CCCCCN1C(=O)C2Cc3ccccc3CN2C1=O)c1ccccc1
InChIInChI=1S/C25H29N3O3/c1-18(19-10-4-2-5-11-19)26-23(29)14-6-3-9-15-27-24(30)22-16-20-12-7-8-13-21(20)17-28(22)25(27)31/h2,4-5,7-8,10-13,18,22H,3,6,9,14-17H2,1H3,(H,26,29)
InChIKeyLMJZUSGNFXANIL-UHFFFAOYSA-N
XLogP3.81
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.81
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'}

Analyze 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide with MolForge

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Related Compounds

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
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
CID 7679501
(2S,3R)-2-[3-[(10aR)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-3-hydroxybutanoic acid
CID 163050612
(2S)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoic acid
CID 7097199
N-(4-butylphenyl)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
CID 73399864
(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
CID 7097256
N,N'-bis[(1S)-1-phenylethyl]pentadecanediamide
CID 102132499
4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 73403121
6-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[(1S)-1-phenylethyl]hexanamide
CID 9315278
N-[(1S)-1-phenylethyl]decanamide
CID 98131360
N-(4-butylphenyl)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
CID 78517831

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide?
The IUPAC name of 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide (CID 73399812) is 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide?
The canonical SMILES for 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide is CC(NC(=O)CCCCCN1C(=O)C2Cc3ccccc3CN2C1=O)c1ccccc1.
What is the InChIKey of 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide?
The InChIKey is LMJZUSGNFXANIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18(19-10-4-2-5-11-19)26-23(29)14-6-3-9-15-27-24(30)22-16-20-12-7-8-13-21(20)17-28(22)25(27)31/h2,4-5,7-8,10-13,18,22H,3,6,9,14-17H2,1H3,(H,26,29).
What are the key properties of 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide?
6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide has a molecular weight of 419.53 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1-phenylethyl)hexanamide is sourced from PubChem (CID 73399812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).