2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide

C24H35N3O5 — CID 91957906

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide
SMILESO=C(COCC(=O)N1CCc2ccccc2C1)NCC1(CN2CCOCC2)CCOCC1
InChIInChI=1S/C24H35N3O5/c28-22(16-32-17-23(29)27-8-5-20-3-1-2-4-21(20)15-27)25-18-24(6-11-30-12-7-24)19-26-9-13-31-14-10-26/h1-4H,5-19H2,(H,25,28)
InChIKeyNGOAHPSNRHQHER-UHFFFAOYSA-N
MW445.56 g/mol
LogP0.83
Rot. Bonds8

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide (PubChem CID 91957906) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide
PubChem CID91957906
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide
SMILESO=C(COCC(=O)N1CCc2ccccc2C1)NCC1(CN2CCOCC2)CCOCC1
InChIInChI=1S/C24H35N3O5/c28-22(16-32-17-23(29)27-8-5-20-3-1-2-4-21(20)15-27)25-18-24(6-11-30-12-7-24)19-26-9-13-31-14-10-26/h1-4H,5-19H2,(H,25,28)
InChIKeyNGOAHPSNRHQHER-UHFFFAOYSA-N
XLogP0.83
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040
3-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]amino]-N,N-dimethylpropanamide
CID 91954795
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
CID 91948444
2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 155397624
1-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 108973602
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769284
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-phenoxyacetamide
CID 110292724
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521
4-(2-chlorophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]oxane-4-carboxamide
CID 86897624

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide (CID 91957906) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide is O=C(COCC(=O)N1CCc2ccccc2C1)NCC1(CN2CCOCC2)CCOCC1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide?
The InChIKey is NGOAHPSNRHQHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5/c28-22(16-32-17-23(29)27-8-5-20-3-1-2-4-21(20)15-27)25-18-24(6-11-30-12-7-24)19-26-9-13-31-14-10-26/h1-4H,5-19H2,(H,25,28).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide has a molecular weight of 445.56 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide is sourced from PubChem (CID 91957906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).