6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine

C23H19N4O+ — CID 122457793

IUPAC6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine
SMILESNc1cc[n+](Cc2ccc3c(N)ncc(-c4cc5ccccc5o4)c3c2)cc1
InChIInChI=1S/C23H18N4O/c24-17-7-9-27(10-8-17)14-15-5-6-18-19(11-15)20(13-26-23(18)25)22-12-16-3-1-2-4-21(16)28-22/h1-13,24H,14H2,(H2,25,26)/p+1
InChIKeyNRBWVAQOMYABIU-UHFFFAOYSA-O
MW367.43 g/mol
LogP4.15
Rot. Bonds3

About 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine

6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine (PubChem CID 122457793) has the molecular formula C23H19N4O+ and a molecular weight of 367.43 g/mol. Its IUPAC name is 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine
PubChem CID122457793
Molecular FormulaC23H19N4O+
Molecular Weight367.43 g/mol
Exact Mass367.16
IUPAC Name6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine
SMILESNc1cc[n+](Cc2ccc3c(N)ncc(-c4cc5ccccc5o4)c3c2)cc1
InChIInChI=1S/C23H18N4O/c24-17-7-9-27(10-8-17)14-15-5-6-18-19(11-15)20(13-26-23(18)25)22-12-16-3-1-2-4-21(16)28-22/h1-13,24H,14H2,(H2,25,26)/p+1
InChIKeyNRBWVAQOMYABIU-UHFFFAOYSA-O
XLogP4.15
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-(4-aminocyclohexyl)oxy-4-(1-benzofuran-2-yl)isoquinolin-1-amine
CID 122495143
4-(1-benzofuran-2-yl)-8-methoxyisoquinolin-1-amine
CID 142739735
[4-(1-benzofuran-2-yl)-8-propan-2-yloxyisoquinolin-6-yl]methanol
CID 122457505
3-(1-benzofuran-2-yl)pyrazin-2-amine
CID 114734408
2,5-bis(1-benzofuran-2-yl)pyrazine
CID 86184221
N-[[4-(1-benzofuran-2-yl)cinnolin-6-yl]methyl]pyridin-4-amine
CID 122495593
4-(1-benzofuran-2-yl)-6-(piperazin-1-ylmethyl)isoquinoline
CID 122457812
4-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methylamino]pyridin-3-ol
CID 122495273
2-pyren-1-yl-1-benzofuran
CID 59390386
6-[(4-aminopiperidin-1-yl)methyl]-4-(furan-2-yl)isoquinolin-1-amine
CID 122495106
[4-(1-benzofuran-2-yl)-8-chloroisoquinolin-6-yl]methanol;(4-bromo-8-chloroisoquinolin-6-yl)methanol
CID 157096320
4,7-bis(1-benzofuran-2-yl)-2,9-dimethyl-1,10-phenanthroline
CID 177473351

Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine?
The IUPAC name of 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine (CID 122457793) is 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine.
What is the SMILES notation for 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine?
The canonical SMILES for 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine is Nc1cc[n+](Cc2ccc3c(N)ncc(-c4cc5ccccc5o4)c3c2)cc1.
What is the InChIKey of 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine?
The InChIKey is NRBWVAQOMYABIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N4O/c24-17-7-9-27(10-8-17)14-15-5-6-18-19(11-15)20(13-26-23(18)25)22-12-16-3-1-2-4-21(16)28-22/h1-13,24H,14H2,(H2,25,26)/p+1.
What are the key properties of 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine?
6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine has a molecular weight of 367.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminopyridin-1-ium-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-1-amine is sourced from PubChem (CID 122457793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).