2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide

C23H22ClN3O2 — CID 55801034

IUPAC2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1ccc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C23H22ClN3O2/c24-20-6-8-21(9-7-20)29-16-23(28)26-14-17-5-10-22(25-13-17)27-12-11-18-3-1-2-4-19(18)15-27/h1-10,13H,11-12,14-16H2,(H,26,28)
InChIKeyKLAKGQSHUWBMQW-UHFFFAOYSA-N
MW407.90 g/mol
LogP3.99
Rot. Bonds6

About 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide

2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide (PubChem CID 55801034) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide
PubChem CID55801034
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1)NCc1ccc(N2CCc3ccccc3C2)nc1
InChIInChI=1S/C23H22ClN3O2/c24-20-6-8-21(9-7-20)29-16-23(28)26-14-17-5-10-22(25-13-17)27-12-11-18-3-1-2-4-19(18)15-27/h1-10,13H,11-12,14-16H2,(H,26,28)
InChIKeyKLAKGQSHUWBMQW-UHFFFAOYSA-N
XLogP3.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenoxy)-N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]acetamide
CID 113013135
N-[2-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 55858511
3-amino-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]pyrazine-2-carboxamide
CID 47059036
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(pyrimidin-2-ylamino)urea
CID 87005106
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 55801483
1-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55799147
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-methylsulfanylbenzamide
CID 78890746
5-(3-chlorophenyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-1,2-oxazole-3-carboxamide
CID 55859531
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-3-(oxolan-2-ylmethoxy)propanamide
CID 87005367
2-(4-chlorophenoxy)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide
CID 32765247
2-(2,5-dichlorophenoxy)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]acetamide
CID 37481539
N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-6-pyrazol-1-ylpyridine-3-carboxamide
CID 55801262

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide (CID 55801034) is 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide is O=C(COc1ccc(Cl)cc1)NCc1ccc(N2CCc3ccccc3C2)nc1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide?
The InChIKey is KLAKGQSHUWBMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O2/c24-20-6-8-21(9-7-20)29-16-23(28)26-14-17-5-10-22(25-13-17)27-12-11-18-3-1-2-4-19(18)15-27/h1-10,13H,11-12,14-16H2,(H,26,28).
What are the key properties of 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide?
2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide has a molecular weight of 407.90 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 55801034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).