2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide

C22H26N4O3 — CID 91147175

IUPAC2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide
SMILESCOc1cc2c(C(C)C(=O)NCCc3ccccn3)cnc(CN)c2cc1OC
InChIInChI=1S/C22H26N4O3/c1-14(22(27)25-9-7-15-6-4-5-8-24-15)18-13-26-19(12-23)17-11-21(29-3)20(28-2)10-16(17)18/h4-6,8,10-11,13-14H,7,9,12,23H2,1-3H3,(H,25,27)
InChIKeyJELISYBZHXMMPZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.57
Rot. Bonds8

About 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide

2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide (PubChem CID 91147175) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide
PubChem CID91147175
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide
SMILESCOc1cc2c(C(C)C(=O)NCCc3ccccn3)cnc(CN)c2cc1OC
InChIInChI=1S/C22H26N4O3/c1-14(22(27)25-9-7-15-6-4-5-8-24-15)18-13-26-19(12-23)17-11-21(29-3)20(28-2)10-16(17)18/h4-6,8,10-11,13-14H,7,9,12,23H2,1-3H3,(H,25,27)
InChIKeyJELISYBZHXMMPZ-UHFFFAOYSA-N
XLogP2.57
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;2-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 142112887
2-amino-3-methyl-N-(2-pyridin-2-ylethyl)butanamide
CID 24698631
1-(3,4-dimethoxyphenyl)-3-(2-pyridin-2-ylethyl)urea
CID 47032165
2-chloro-N-(2-pyridin-2-ylethyl)propanamide
CID 24692533
(2R)-2-(3-chlorophenoxy)-N-(2-pyridin-2-ylethyl)propanamide
CID 31528376
2-methyl-3-oxo-3-(2-pyridin-2-ylethylamino)propanoic acid
CID 114897299
(2R)-2-methylsulfonyl-N-(2-pyridin-2-ylethyl)propanamide
CID 94025060
4-methoxy-N-(2-pyridin-2-ylethyl)quinoline-2-carboxamide
CID 54723542
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111088393
3-[3-(3,4-dimethoxyphenyl)-5-oxo-4H-1,2,4-triazin-6-yl]-N-(2-pyridin-2-ylethyl)propanamide
CID 135868572
2-(4-chlorophenyl)-N-[2-(2-methoxyphenyl)ethyl]-3-pyridin-2-ylpropanamide
CID 110296691
2-(2-bromo-3,5-dihydroxy-6-phenylphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91548664

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide?
The IUPAC name of 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide (CID 91147175) is 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide.
What is the SMILES notation for 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide?
The canonical SMILES for 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide is COc1cc2c(C(C)C(=O)NCCc3ccccn3)cnc(CN)c2cc1OC.
What is the InChIKey of 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide?
The InChIKey is JELISYBZHXMMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-14(22(27)25-9-7-15-6-4-5-8-24-15)18-13-26-19(12-23)17-11-21(29-3)20(28-2)10-16(17)18/h4-6,8,10-11,13-14H,7,9,12,23H2,1-3H3,(H,25,27).
What are the key properties of 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide?
2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide has a molecular weight of 394.48 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-6,7-dimethoxyisoquinolin-4-yl]-N-(2-pyridin-2-ylethyl)propanamide is sourced from PubChem (CID 91147175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).