1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide

C22H31N3O4 — CID 91953884

IUPAC1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)NC(=O)C1CCCN(C(=O)COCC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C22H31N3O4/c1-16(2)23-22(28)19-8-5-10-24(13-19)20(26)14-29-15-21(27)25-11-9-17-6-3-4-7-18(17)12-25/h3-4,6-7,16,19H,5,8-15H2,1-2H3,(H,23,28)
InChIKeyQQNHMIUCDXRCOL-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.35
Rot. Bonds6

About 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide

1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 91953884) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide
PubChem CID91953884
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide
SMILESCC(C)NC(=O)C1CCCN(C(=O)COCC(=O)N2CCc3ccccc3C2)C1
InChIInChI=1S/C22H31N3O4/c1-16(2)23-22(28)19-8-5-10-24(13-19)20(26)14-29-15-21(27)25-11-9-17-6-3-4-7-18(17)12-25/h3-4,6-7,16,19H,5,8-15H2,1-2H3,(H,23,28)
InChIKeyQQNHMIUCDXRCOL-UHFFFAOYSA-N
XLogP1.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide with MolForge

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Related Compounds

3-[[1-(2-phenoxyacetyl)piperidine-3-carbonyl]amino]butanoic acid
CID 119347944
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119595767
2-(cyclopropylmethylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 71940480
ethyl 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]piperidine-3-carboxylate
CID 108521887
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxo-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)pentanamide
CID 110280517
(3S)-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-phenylpiperidine-3-carboxamide
CID 42538473
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109000068
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918451
N-propan-2-yl-1-(3-thiophen-2-ylpropanoyl)piperidine-3-carboxamide
CID 91953826
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide?
The IUPAC name of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide (CID 91953884) is 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide?
The canonical SMILES for 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide is CC(C)NC(=O)C1CCCN(C(=O)COCC(=O)N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide?
The InChIKey is QQNHMIUCDXRCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-16(2)23-22(28)19-8-5-10-24(13-19)20(26)14-29-15-21(27)25-11-9-17-6-3-4-7-18(17)12-25/h3-4,6-7,16,19H,5,8-15H2,1-2H3,(H,23,28).
What are the key properties of 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide?
1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 91953884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).