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

C25H29N3O3 — CID 7680295

IUPAC6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1
InChIInChI=1S/C25H29N3O3/c29-23(26-15-14-19-9-3-1-4-10-19)13-5-2-8-16-27-24(30)22-17-20-11-6-7-12-21(20)18-28(22)25(27)31/h1,3-4,6-7,9-12,22H,2,5,8,13-18H2,(H,26,29)/t22-/m0/s1
InChIKeyGWNTZOUBEVIYQA-QFIPXVFZSA-N
MW419.53 g/mol
LogP3.29
Rot. Bonds9

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

6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide (PubChem CID 7680295) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide.

Molecular Properties

Compound Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide
PubChem CID7680295
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide
SMILESO=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1
InChIInChI=1S/C25H29N3O3/c29-23(26-15-14-19-9-3-1-4-10-19)13-5-2-8-16-27-24(30)22-17-20-11-6-7-12-21(20)18-28(22)25(27)31/h1,3-4,6-7,9-12,22H,2,5,8,13-18H2,(H,26,29)/t22-/m0/s1
InChIKeyGWNTZOUBEVIYQA-QFIPXVFZSA-N
XLogP3.29
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.29
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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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-(2-phenylethyl)hexanamide?
The IUPAC name of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide (CID 7680295) is 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide.
What is the SMILES notation for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide?
The canonical SMILES for 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide is O=C(CCCCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCCc1ccccc1.
What is the InChIKey of 6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide?
The InChIKey is GWNTZOUBEVIYQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N3O3/c29-23(26-15-14-19-9-3-1-4-10-19)13-5-2-8-16-27-24(30)22-17-20-11-6-7-12-21(20)18-28(22)25(27)31/h1,3-4,6-7,9-12,22H,2,5,8,13-18H2,(H,26,29)/t22-/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-(2-phenylethyl)hexanamide?
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(2-phenylethyl)hexanamide has a molecular weight of 419.53 g/mol, XLogP of 3.29, 9 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-(2-phenylethyl)hexanamide is sourced from PubChem (CID 7680295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).