7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine

C33H42Cl2N8 — CID 3395105

IUPAC7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(CCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIInChI=1S/C33H42Cl2N8/c34-26-2-4-28-30(6-8-36-32(28)24-26)38-10-14-42-20-16-40(17-21-42)12-1-13-41-18-22-43(23-19-41)15-11-39-31-7-9-37-33-25-27(35)3-5-29(31)33/h2-9,24-25H,1,10-23H2,(H,36,38)(H,37,39)
InChIKeyYUOQTHHBOKHYJE-UHFFFAOYSA-N
MW621.66 g/mol
LogP5.24
Rot. Bonds12

About 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine

7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine (PubChem CID 3395105) has the molecular formula C33H42Cl2N8 and a molecular weight of 621.66 g/mol. Its IUPAC name is 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine
PubChem CID3395105
Molecular FormulaC33H42Cl2N8
Molecular Weight621.66 g/mol
Exact Mass620.29
IUPAC Name7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine
SMILESClc1ccc2c(NCCN3CCN(CCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1
InChIInChI=1S/C33H42Cl2N8/c34-26-2-4-28-30(6-8-36-32(28)24-26)38-10-14-42-20-16-40(17-21-42)12-1-13-41-18-22-43(23-19-41)15-11-39-31-7-9-37-33-25-27(35)3-5-29(31)33/h2-9,24-25H,1,10-23H2,(H,36,38)(H,37,39)
InChIKeyYUOQTHHBOKHYJE-UHFFFAOYSA-N
XLogP5.24
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine (CID 3395105) is 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine is Clc1ccc2c(NCCN3CCN(CCCN4CCN(CCNc5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine?
The InChIKey is YUOQTHHBOKHYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Cl2N8/c34-26-2-4-28-30(6-8-36-32(28)24-26)38-10-14-42-20-16-40(17-21-42)12-1-13-41-18-22-43(23-19-41)15-11-39-31-7-9-37-33-25-27(35)3-5-29(31)33/h2-9,24-25H,1,10-23H2,(H,36,38)(H,37,39).
What are the key properties of 7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine?
7-chloro-N-[2-[4-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine has a molecular weight of 621.66 g/mol, XLogP of 5.24, 12 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-[3-[4-[2-[(7-chloroquinolin-4-yl)amino]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]ethyl]quinolin-4-amine is sourced from PubChem (CID 3395105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).