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

C24H27N3O3 — CID 7679501

IUPAC6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
SMILESCc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-17-10-12-20(13-11-17)25-22(28)9-3-2-6-14-26-23(29)21-15-18-7-4-5-8-19(18)16-27(21)24(26)30/h4-5,7-8,10-13,21H,2-3,6,9,14-16H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyNLUJUCQXLXRIQC-NRFANRHFSA-N
MW405.50 g/mol
LogP3.88
Rot. Bonds7

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

6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide (PubChem CID 7679501) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide.

Molecular Properties

Compound Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
PubChem CID7679501
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide
SMILESCc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C24H27N3O3/c1-17-10-12-20(13-11-17)25-22(28)9-3-2-6-14-26-23(29)21-15-18-7-4-5-8-19(18)16-27(21)24(26)30/h4-5,7-8,10-13,21H,2-3,6,9,14-16H2,1H3,(H,25,28)/t21-/m0/s1
InChIKeyNLUJUCQXLXRIQC-NRFANRHFSA-N
XLogP3.88
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 ≤ 53.88
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)-6-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)hexanamide
CID 73399864
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)-3-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)propanamide
CID 78517831
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]hexanoic acid
CID 7096678
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
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoic acid
CID 7646877
6-(2,5-dioxopyrrolidin-1-yl)-N-(4-methylphenyl)hexanamide
CID 17035026
(2R)-2-[3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]propanoylamino]-4-methylpentanoate
CID 7097256
6-[(10aR)-7,8-dimethoxy-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(pyridin-2-ylmethyl)hexanamide
CID 51819657

Frequently Asked Questions

What is the IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide?
The IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide (CID 7679501) is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide.
What is the SMILES notation for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide?
The canonical SMILES for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide is Cc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide?
The InChIKey is NLUJUCQXLXRIQC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-10-12-20(13-11-17)25-22(28)9-3-2-6-14-26-23(29)21-15-18-7-4-5-8-19(18)16-27(21)24(26)30/h4-5,7-8,10-13,21H,2-3,6,9,14-16H2,1H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide?
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide has a molecular weight of 405.50 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 7679501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).