7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine

C37H50Cl2N8 — CID 3395106

IUPAC7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(CCCCCCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIInChI=1S/C37H50Cl2N8/c38-30-6-8-32-34(10-12-40-36(32)28-30)42-14-18-46-24-20-44(21-25-46)16-4-2-1-3-5-17-45-22-26-47(27-23-45)19-15-43-35-11-13-41-37-29-31(39)7-9-33(35)37/h6-13,28-29H,1-5,14-27H2,(H,40,42)(H,41,43)
InChIKeyANCOXZQAZPFGAR-UHFFFAOYSA-N
MW677.77 g/mol
LogP6.80
Rot. Bonds16

About 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 3395106) has the molecular formula C37H50Cl2N8 and a molecular weight of 677.77 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID3395106
Molecular FormulaC37H50Cl2N8
Molecular Weight677.77 g/mol
Exact Mass676.35
IUPAC Name7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(CCCCCCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIInChI=1S/C37H50Cl2N8/c38-30-6-8-32-34(10-12-40-36(32)28-30)42-14-18-46-24-20-44(21-25-46)16-4-2-1-3-5-17-45-22-26-47(27-23-45)19-15-43-35-11-13-41-37-29-31(39)7-9-33(35)37/h6-13,28-29H,1-5,14-27H2,(H,40,42)(H,41,43)
InChIKeyANCOXZQAZPFGAR-UHFFFAOYSA-N
XLogP6.80
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.77
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine (CID 3395106) is 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine is Clc1ccc2c(NCCN3CCN(CCCCCCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is ANCOXZQAZPFGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50Cl2N8/c38-30-6-8-32-34(10-12-40-36(32)28-30)42-14-18-46-24-20-44(21-25-46)16-4-2-1-3-5-17-45-22-26-47(27-23-45)19-15-43-35-11-13-41-37-29-31(39)7-9-33(35)37/h6-13,28-29H,1-5,14-27H2,(H,40,42)(H,41,43).
What are the key properties of 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 677.77 g/mol, XLogP of 6.80, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-[4-[7-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]heptyl]piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 3395106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).