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

C21H20ClN3O3 — CID 7680165

IUPAC3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O3/c22-17-8-4-3-6-15(17)12-23-19(26)9-10-24-20(27)18-11-14-5-1-2-7-16(14)13-25(18)21(24)28/h1-8,18H,9-13H2,(H,23,26)/t18-/m0/s1
InChIKeyKLBSAFBDTLQIJL-SFHVURJKSA-N
MW397.86 g/mol
LogP2.74
Rot. Bonds5

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

3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (PubChem CID 7680165) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
PubChem CID7680165
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
SMILESO=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1Cl
InChIInChI=1S/C21H20ClN3O3/c22-17-8-4-3-6-15(17)12-23-19(26)9-10-24-20(27)18-11-14-5-1-2-7-16(14)13-25(18)21(24)28/h1-8,18H,9-13H2,(H,23,26)/t18-/m0/s1
InChIKeyKLBSAFBDTLQIJL-SFHVURJKSA-N
XLogP2.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
6-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-propan-2-ylhexanamide
CID 7677849
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,5,6,7,8,8a-hexahydro-1H-quinazolin-3-yl)propanamide
CID 75189492
N-[(2-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropanamide
CID 110688132
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
4-(1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 73403121
N-[(2-chlorophenyl)methyl]-3-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propanamide
CID 97238222
N-[(2-chlorophenyl)methyl]-3-(2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl)propanamide
CID 73453056
N-[(2-chlorophenyl)methyl]-3-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propanamide
CID 75386560
3-chloro-N-[(2-chlorophenyl)methyl]propanamide
CID 17126907
3-[1-[(2-chlorophenyl)methyl]-2,4-dioxo-4a,5,6,7,8,8a-hexahydroquinazolin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 75185699
N-[(2-chlorophenyl)methyl]-4-oxopentanamide
CID 60636911

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-[(2-chlorophenyl)methyl]propanamide?
The IUPAC name of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide (CID 7680165) is 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide is O=C(CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)NCc1ccccc1Cl.
What is the InChIKey of 3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide?
The InChIKey is KLBSAFBDTLQIJL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c22-17-8-4-3-6-15(17)12-23-19(26)9-10-24-20(27)18-11-14-5-1-2-7-16(14)13-25(18)21(24)28/h1-8,18H,9-13H2,(H,23,26)/t18-/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-[(2-chlorophenyl)methyl]propanamide?
3-[(10aS)-1,3-dioxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-N-[(2-chlorophenyl)methyl]propanamide has a molecular weight of 397.86 g/mol, XLogP of 2.74, 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-[(2-chlorophenyl)methyl]propanamide is sourced from PubChem (CID 7680165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).