N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide

C19H16N4O2 — CID 157457215

IUPACN-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccccc43)cc2[nH]1
InChIInChI=1S/C19H16N4O2/c1-2-17(25)23-19-21-14-8-7-11(9-15(14)22-19)18-13-6-4-3-5-12(13)16(24)10-20-18/h3-9H,2,10H2,1H3,(H2,21,22,23,25)
InChIKeyBTMSDYAKMQBAHQ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.95
Rot. Bonds3

About N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide

N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide (PubChem CID 157457215) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide
PubChem CID157457215
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC NameN-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide
SMILESCCC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccccc43)cc2[nH]1
InChIInChI=1S/C19H16N4O2/c1-2-17(25)23-19-21-14-8-7-11(9-15(14)22-19)18-13-6-4-3-5-12(13)16(24)10-20-18/h3-9H,2,10H2,1H3,(H2,21,22,23,25)
InChIKeyBTMSDYAKMQBAHQ-UHFFFAOYSA-N
XLogP2.95
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160533402
2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158951816
N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160807233
ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 159741080
2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158660044
ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158785034
N-[4-(6-benzoyl-1H-benzimidazol-2-yl)phenyl]-4-(propanoylamino)benzamide
CID 17372812
N-[2-(azepan-1-yl)-5-(4-oxo-3H-isoquinolin-1-yl)phenyl]acetamide
CID 123603266
N-[6-(2,4-dimethoxyphenyl)-1H-benzimidazol-2-yl]-2-methoxyacetamide
CID 59771103
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide?
The IUPAC name of N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide (CID 157457215) is N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide.
What is the SMILES notation for N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide?
The canonical SMILES for N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide is CCC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccccc43)cc2[nH]1.
What is the InChIKey of N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide?
The InChIKey is BTMSDYAKMQBAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-2-17(25)23-19-21-14-8-7-11(9-15(14)22-19)18-13-6-4-3-5-12(13)16(24)10-20-18/h3-9H,2,10H2,1H3,(H2,21,22,23,25).
What are the key properties of N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide?
N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide has a molecular weight of 332.36 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide is sourced from PubChem (CID 157457215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).