N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

C18H22N4O3 — CID 39616511

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H22N4O3/c23-16-7-11-22(18(25)20-16)13-17(24)19-8-3-9-21-10-6-14-4-1-2-5-15(14)12-21/h1-2,4-5,7,11H,3,6,8-10,12-13H2,(H,19,24)(H,20,23,25)
InChIKeyGRGVMDIRBNEENL-UHFFFAOYSA-N
MW342.40 g/mol
LogP0.10
Rot. Bonds6

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (PubChem CID 39616511) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
PubChem CID39616511
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
SMILESO=C(Cn1ccc(=O)[nH]c1=O)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C18H22N4O3/c23-16-7-11-22(18(25)20-16)13-17(24)19-8-3-9-21-10-6-14-4-1-2-5-15(14)12-21/h1-2,4-5,7,11H,3,6,8-10,12-13H2,(H,19,24)(H,20,23,25)
InChIKeyGRGVMDIRBNEENL-UHFFFAOYSA-N
XLogP0.10
TPSA87.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 37495697
2-(2-benzoylpyrrol-1-yl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 6620200
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 46375691
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3690841
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)tetrazol-1-yl]acetamide
CID 25380891
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[5-(4-fluorophenyl)-2-oxo-1,3-oxazol-3-yl]acetamide
CID 53180546

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide (CID 39616511) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is O=C(Cn1ccc(=O)[nH]c1=O)NCCCN1CCc2ccccc2C1.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
The InChIKey is GRGVMDIRBNEENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-16-7-11-22(18(25)20-16)13-17(24)19-8-3-9-21-10-6-14-4-1-2-5-15(14)12-21/h1-2,4-5,7,11H,3,6,8-10,12-13H2,(H,19,24)(H,20,23,25).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide has a molecular weight of 342.40 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 39616511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).