N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine

C21H21ClIN3 — CID 68809192

IUPACN-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine
SMILESClc1ccc(CN2CCCC(Nc3ccc4cnccc4c3)C2I)cc1
InChIInChI=1S/C21H21ClIN3/c22-18-6-3-15(4-7-18)14-26-11-1-2-20(21(26)23)25-19-8-5-17-13-24-10-9-16(17)12-19/h3-10,12-13,20-21,25H,1-2,11,14H2
InChIKeyZYKDIJBFYRVHHF-UHFFFAOYSA-N
MW477.78 g/mol
LogP5.73
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine

N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine (PubChem CID 68809192) has the molecular formula C21H21ClIN3 and a molecular weight of 477.78 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine
PubChem CID68809192
Molecular FormulaC21H21ClIN3
Molecular Weight477.78 g/mol
Exact Mass477.05
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine
SMILESClc1ccc(CN2CCCC(Nc3ccc4cnccc4c3)C2I)cc1
InChIInChI=1S/C21H21ClIN3/c22-18-6-3-15(4-7-18)14-26-11-1-2-20(21(26)23)25-19-8-5-17-13-24-10-9-16(17)12-19/h3-10,12-13,20-21,25H,1-2,11,14H2
InChIKeyZYKDIJBFYRVHHF-UHFFFAOYSA-N
XLogP5.73
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine (CID 68809192) is N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine is Clc1ccc(CN2CCCC(Nc3ccc4cnccc4c3)C2I)cc1.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine?
The InChIKey is ZYKDIJBFYRVHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClIN3/c22-18-6-3-15(4-7-18)14-26-11-1-2-20(21(26)23)25-19-8-5-17-13-24-10-9-16(17)12-19/h3-10,12-13,20-21,25H,1-2,11,14H2.
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine?
N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine has a molecular weight of 477.78 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-2-iodopiperidin-3-yl]isoquinolin-6-amine is sourced from PubChem (CID 68809192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).