N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide

C24H28N4O3 — CID 46375691

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
SMILESCn1c(=O)c(=O)n(CCC(=O)NCCCN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-26-20-9-4-5-10-21(20)28(24(31)23(26)30)16-12-22(29)25-13-6-14-27-15-11-18-7-2-3-8-19(18)17-27/h2-5,7-10H,6,11-17H2,1H3,(H,25,29)
InChIKeyUIVZRSYSKUXLAQ-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.65
Rot. Bonds7

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide (PubChem CID 46375691) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
PubChem CID46375691
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
SMILESCn1c(=O)c(=O)n(CCC(=O)NCCCN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C24H28N4O3/c1-26-20-9-4-5-10-21(20)28(24(31)23(26)30)16-12-22(29)25-13-6-14-27-15-11-18-7-2-3-8-19(18)17-27/h2-5,7-10H,6,11-17H2,1H3,(H,25,29)
InChIKeyUIVZRSYSKUXLAQ-UHFFFAOYSA-N
XLogP1.65
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-(3-methylbutyl)-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815586
7-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]heptanamide;dihydrochloride
CID 119851304
N-[2-(4-benzylpiperidin-1-yl)ethyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 50815798
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(methylamino)butanamide
CID 119850084
3-(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 50815536
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,4-dioxopyrimidin-1-yl)acetamide
CID 39616511
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
CID 20862000
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-oxocinnolin-1-yl)propanamide
CID 86925824
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide (CID 46375691) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide is Cn1c(=O)c(=O)n(CCC(=O)NCCCN2CCc3ccccc3C2)c2ccccc21.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
The InChIKey is UIVZRSYSKUXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-26-20-9-4-5-10-21(20)28(24(31)23(26)30)16-12-22(29)25-13-6-14-27-15-11-18-7-2-3-8-19(18)17-27/h2-5,7-10H,6,11-17H2,1H3,(H,25,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide has a molecular weight of 420.51 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide is sourced from PubChem (CID 46375691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).