1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone

C18H19N5O — CID 155958656

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone
SMILESCn1c(NCC(=O)N2CCc3ccccc3C2)nc2ccncc21
InChIInChI=1S/C18H19N5O/c1-22-16-10-19-8-6-15(16)21-18(22)20-11-17(24)23-9-7-13-4-2-3-5-14(13)12-23/h2-6,8,10H,7,9,11-12H2,1H3,(H,20,21)
InChIKeyZPVPUHZZFKAFRO-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.97
Rot. Bonds3

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone (PubChem CID 155958656) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone
PubChem CID155958656
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone
SMILESCn1c(NCC(=O)N2CCc3ccccc3C2)nc2ccncc21
InChIInChI=1S/C18H19N5O/c1-22-16-10-19-8-6-15(16)21-18(22)20-11-17(24)23-9-7-13-4-2-3-5-14(13)12-23/h2-6,8,10H,7,9,11-12H2,1H3,(H,20,21)
InChIKeyZPVPUHZZFKAFRO-UHFFFAOYSA-N
XLogP1.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone (CID 155958656) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone is Cn1c(NCC(=O)N2CCc3ccccc3C2)nc2ccncc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone?
The InChIKey is ZPVPUHZZFKAFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-22-16-10-19-8-6-15(16)21-18(22)20-11-17(24)23-9-7-13-4-2-3-5-14(13)12-23/h2-6,8,10H,7,9,11-12H2,1H3,(H,20,21).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone has a molecular weight of 321.38 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(3-methylimidazo[4,5-c]pyridin-2-yl)amino]ethanone is sourced from PubChem (CID 155958656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).