1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine

C25H27N3O — CID 122457573

IUPAC1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C25H27N3O/c1-27(2)21-9-11-28(12-10-21)17-18-7-8-20-15-26-16-23(22(20)13-18)25-14-19-5-3-4-6-24(19)29-25/h3-8,13-16,21H,9-12,17H2,1-2H3
InChIKeyKMBPHTQQFGNFCJ-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.17
Rot. Bonds4

About 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine

1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 122457573) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
PubChem CID122457573
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCN(C)C1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1
InChIInChI=1S/C25H27N3O/c1-27(2)21-9-11-28(12-10-21)17-18-7-8-20-15-26-16-23(22(20)13-18)25-14-19-5-3-4-6-24(19)29-25/h3-8,13-16,21H,9-12,17H2,1-2H3
InChIKeyKMBPHTQQFGNFCJ-UHFFFAOYSA-N
XLogP5.17
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine (CID 122457573) is 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine is CN(C)C1CCN(Cc2ccc3cncc(-c4cc5ccccc5o4)c3c2)CC1.
What is the InChIKey of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is KMBPHTQQFGNFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-27(2)21-9-11-28(12-10-21)17-18-7-8-20-15-26-16-23(22(20)13-18)25-14-19-5-3-4-6-24(19)29-25/h3-8,13-16,21H,9-12,17H2,1-2H3.
What are the key properties of 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine?
1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 385.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1-benzofuran-2-yl)isoquinolin-6-yl]methyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 122457573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).