N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide

C25H29N3O3 — CID 20862000

IUPACN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
SMILESCCn1c(=O)cc(OCC(=O)NCCCN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C25H29N3O3/c1-2-28-22-11-6-5-10-21(22)23(16-25(28)30)31-18-24(29)26-13-7-14-27-15-12-19-8-3-4-9-20(19)17-27/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H,26,29)
InChIKeyHOECRIGVQXWNGK-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.96
Rot. Bonds8

About N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide (PubChem CID 20862000) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
PubChem CID20862000
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC NameN-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
SMILESCCn1c(=O)cc(OCC(=O)NCCCN2CCc3ccccc3C2)c2ccccc21
InChIInChI=1S/C25H29N3O3/c1-2-28-22-11-6-5-10-21(22)23(16-25(28)30)31-18-24(29)26-13-7-14-27-15-12-19-8-3-4-9-20(19)17-27/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H,26,29)
InChIKeyHOECRIGVQXWNGK-UHFFFAOYSA-N
XLogP2.96
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(4-methylpiperazin-1-yl)phenoxy]acetamide
CID 134334330
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-methyl-2,3-dioxoquinoxalin-1-yl)propanamide
CID 46375691
2-(1-ethyl-2-oxoquinolin-4-yl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 22334549
N-(9-ethylcarbazol-3-yl)-2-(1-methyl-2-oxoquinolin-4-yl)oxyacetamide
CID 20861837
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758512
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[2-(dimethylamino)quinolin-8-yl]oxyacetamide
CID 134334323
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(9-ethylcarbazol-3-yl)propanamide
CID 22458850
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide
CID 129419658
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 86990517
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide?
The IUPAC name of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide (CID 20862000) is N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide.
What is the SMILES notation for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide?
The canonical SMILES for N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide is CCn1c(=O)cc(OCC(=O)NCCCN2CCc3ccccc3C2)c2ccccc21.
What is the InChIKey of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide?
The InChIKey is HOECRIGVQXWNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-2-28-22-11-6-5-10-21(22)23(16-25(28)30)31-18-24(29)26-13-7-14-27-15-12-19-8-3-4-9-20(19)17-27/h3-6,8-11,16H,2,7,12-15,17-18H2,1H3,(H,26,29).
What are the key properties of N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide?
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide has a molecular weight of 419.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 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-(1-ethyl-2-oxoquinolin-4-yl)oxyacetamide is sourced from PubChem (CID 20862000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).