6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide

C19H16N8 — CID 161017959

IUPAC6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(-c4ccc[nH]4)cc23)nc1
InChIInChI=1S/C19H16N8/c20-18(21)13-5-6-16(24-10-13)26-27-17-14-8-11(15-2-1-7-23-15)3-4-12(14)9-25-19(17)22/h1-10,23H,(H3,20,21)(H2,22,25)/b27-26+
InChIKeyMGROMACDSANGIB-CYYJNZCTSA-N
MW356.39 g/mol
LogP3.91
Rot. Bonds4

About 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide

6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide (PubChem CID 161017959) has the molecular formula C19H16N8 and a molecular weight of 356.39 g/mol. Its IUPAC name is 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide.

Molecular Properties

Compound Name6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide
PubChem CID161017959
Molecular FormulaC19H16N8
Molecular Weight356.39 g/mol
Exact Mass356.15
IUPAC Name6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(-c4ccc[nH]4)cc23)nc1
InChIInChI=1S/C19H16N8/c20-18(21)13-5-6-16(24-10-13)26-27-17-14-8-11(15-2-1-7-23-15)3-4-12(14)9-25-19(17)22/h1-10,23H,(H3,20,21)(H2,22,25)/b27-26+
InChIKeyMGROMACDSANGIB-CYYJNZCTSA-N
XLogP3.91
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[(3-amino-6-methylisoquinolin-4-yl)diazenyl]-3-pyridinyl]-2-iminoethanol
CID 162173945
4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687485
6-[3-(5-carbamimidoyl-2-pyridinyl)phenyl]pyridine-3-carboximidamide
CID 71745309
4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
CID 157477554
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
6-carbamimidoyl-N-phenyl-4-(1H-pyrrol-2-yl)naphthalene-2-carboxamide
CID 10226973
3-[7-(3-carbamimidoylphenyl)naphthalen-2-yl]benzenecarboximidamide
CID 10338813
2-(4-carbamimidoylphenyl)-1H-indole-6-carboximidamide;hydrate;dihydrochloride
CID 18676829
3-amino-6-(3-carbamimidoylphenyl)-N-methylpyrazine-2-carboxamide
CID 68650453
3-(5-phenyl-1H-pyrrol-2-yl)benzenecarboximidamide
CID 89250354
4-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]diazenyl]-6-methylisoquinolin-3-amine
CID 129262520

Frequently Asked Questions

What is the IUPAC name of 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide?
The IUPAC name of 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide (CID 161017959) is 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide.
What is the SMILES notation for 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide?
The canonical SMILES for 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide is [H]/N=C(\N)c1ccc(/N=N/c2c(N)ncc3ccc(-c4ccc[nH]4)cc23)nc1.
What is the InChIKey of 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide?
The InChIKey is MGROMACDSANGIB-CYYJNZCTSA-N. The full InChI is InChI=1S/C19H16N8/c20-18(21)13-5-6-16(24-10-13)26-27-17-14-8-11(15-2-1-7-23-15)3-4-12(14)9-25-19(17)22/h1-10,23H,(H3,20,21)(H2,22,25)/b27-26+.
What are the key properties of 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide?
6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide has a molecular weight of 356.39 g/mol, XLogP of 3.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-amino-6-(1H-pyrrol-2-yl)isoquinolin-4-yl]diazenyl]pyridine-3-carboximidamide is sourced from PubChem (CID 161017959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).