6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine

C23H24N4O — CID 122457517

IUPAC6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine
SMILESNc1cc2cncc(-c3cc4ccccc4o3)c2cc1CN1CCC(N)CC1
InChIInChI=1S/C23H24N4O/c24-18-5-7-27(8-6-18)14-17-9-19-16(10-21(17)25)12-26-13-20(19)23-11-15-3-1-2-4-22(15)28-23/h1-4,9-13,18H,5-8,14,24-25H2
InChIKeyUBAIDAWSBCBCBU-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.15
Rot. Bonds3

About 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine

6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine (PubChem CID 122457517) has the molecular formula C23H24N4O and a molecular weight of 372.47 g/mol. Its IUPAC name is 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine.

Molecular Properties

Compound Name6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine
PubChem CID122457517
Molecular FormulaC23H24N4O
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine
SMILESNc1cc2cncc(-c3cc4ccccc4o3)c2cc1CN1CCC(N)CC1
InChIInChI=1S/C23H24N4O/c24-18-5-7-27(8-6-18)14-17-9-19-16(10-21(17)25)12-26-13-20(19)23-11-15-3-1-2-4-22(15)28-23/h1-4,9-13,18H,5-8,14,24-25H2
InChIKeyUBAIDAWSBCBCBU-UHFFFAOYSA-N
XLogP4.15
TPSA81.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine?
The IUPAC name of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine (CID 122457517) is 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine.
What is the SMILES notation for 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine?
The canonical SMILES for 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine is Nc1cc2cncc(-c3cc4ccccc4o3)c2cc1CN1CCC(N)CC1.
What is the InChIKey of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine?
The InChIKey is UBAIDAWSBCBCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O/c24-18-5-7-27(8-6-18)14-17-9-19-16(10-21(17)25)12-26-13-20(19)23-11-15-3-1-2-4-22(15)28-23/h1-4,9-13,18H,5-8,14,24-25H2.
What are the key properties of 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine?
6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine has a molecular weight of 372.47 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-aminopiperidin-1-yl)methyl]-4-(1-benzofuran-2-yl)isoquinolin-7-amine is sourced from PubChem (CID 122457517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).