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

C23H25N3O3 — CID 7680173

IUPAC3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C23H25N3O3/c1-15(2)16-7-9-19(10-8-16)24-21(27)11-12-25-22(28)20-13-17-5-3-4-6-18(17)14-26(20)23(25)29/h3-10,15,20H,11-14H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyVBRJLAWTJIXHEB-FQEVSTJZSA-N
MW391.47 g/mol
LogP3.53
Rot. Bonds5

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

3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 7680173) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID7680173
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1
InChIInChI=1S/C23H25N3O3/c1-15(2)16-7-9-19(10-8-16)24-21(27)11-12-25-22(28)20-13-17-5-3-4-6-18(17)14-26(20)23(25)29/h3-10,15,20H,11-14H2,1-2H3,(H,24,27)/t20-/m0/s1
InChIKeyVBRJLAWTJIXHEB-FQEVSTJZSA-N
XLogP3.53
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide (CID 7680173) is 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(NC(=O)CCN2C(=O)[C@@H]3Cc4ccccc4CN3C2=O)cc1.
What is the InChIKey of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is VBRJLAWTJIXHEB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15(2)16-7-9-19(10-8-16)24-21(27)11-12-25-22(28)20-13-17-5-3-4-6-18(17)14-26(20)23(25)29/h3-10,15,20H,11-14H2,1-2H3,(H,24,27)/t20-/m0/s1.
What are the key properties of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide?
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 391.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 7680173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).