2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol

C17H16N6O — CID 162173945

IUPAC2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1ccc(/N=N/c2c(N)ncc3ccc(C)cc23)nc1
InChIInChI=1S/C17H16N6O/c1-10-2-3-11-7-21-17(19)16(13(11)6-10)23-22-15-5-4-12(8-20-15)14(18)9-24/h2-8,18,24H,9H2,1H3,(H2,19,21)/b18-14+,23-22+
InChIKeyDAUPVVQCXKROFJ-WWHMVCCTSA-N
MW320.36 g/mol
LogP3.30
Rot. Bonds4

About 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol

2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol (PubChem CID 162173945) has the molecular formula C17H16N6O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol.

Molecular Properties

Compound Name2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol
PubChem CID162173945
Molecular FormulaC17H16N6O
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol
SMILES[H]/N=C(\CO)c1ccc(/N=N/c2c(N)ncc3ccc(C)cc23)nc1
InChIInChI=1S/C17H16N6O/c1-10-2-3-11-7-21-17(19)16(13(11)6-10)23-22-15-5-4-12(8-20-15)14(18)9-24/h2-8,18,24H,9H2,1H3,(H2,19,21)/b18-14+,23-22+
InChIKeyDAUPVVQCXKROFJ-WWHMVCCTSA-N
XLogP3.30
TPSA120.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide
CID 161017959
4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
CID 157477554
4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
CID 158391443
4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]diazenyl]-6-methylisoquinolin-3-amine
CID 129262520
5-[[3-amino-6-[3-(dimethylamino)prop-1-ynyl]isoquinolin-4-yl]diazenyl]pyridine-2-carboximidamide
CID 139307551
4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
CID 118687505
4-[2-(3-amino-6-methylisoquinolin-4-yl)ethynyl]benzoic acid
CID 129256827
7-methylisoquinolin-1-amine
CID 18727905
4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687485
7-methylisoquinolin-1-amine;propane
CID 142933220
2,9-dimethylnaphtho[1,2-b]phenanthrene
CID 58426646
ethane;6-methylphenanthren-3-amine
CID 144939359

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol?
The IUPAC name of 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol (CID 162173945) is 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol.
What is the SMILES notation for 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol?
The canonical SMILES for 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol is [H]/N=C(\CO)c1ccc(/N=N/c2c(N)ncc3ccc(C)cc23)nc1.
What is the InChIKey of 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol?
The InChIKey is DAUPVVQCXKROFJ-WWHMVCCTSA-N. The full InChI is InChI=1S/C17H16N6O/c1-10-2-3-11-7-21-17(19)16(13(11)6-10)23-22-15-5-4-12(8-20-15)14(18)9-24/h2-8,18,24H,9H2,1H3,(H2,19,21)/b18-14+,23-22+.
What are the key properties of 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol?
2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol has a molecular weight of 320.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol is sourced from PubChem (CID 162173945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).