7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine

C26H26Cl2N4 — CID 54463562

IUPAC7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine
SMILESClc1ccc2c(NCC3CCCC(CNc4ccnc5cc(Cl)ccc45)C3)ccnc2c1
InChIInChI=1S/C26H26Cl2N4/c27-19-4-6-21-23(8-10-29-25(21)13-19)31-15-17-2-1-3-18(12-17)16-32-24-9-11-30-26-14-20(28)5-7-22(24)26/h4-11,13-14,17-18H,1-3,12,15-16H2,(H,29,31)(H,30,32)
InChIKeyXDHJWYKZDNDFLC-UHFFFAOYSA-N
MW465.43 g/mol
LogP7.42
Rot. Bonds6

About 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine

7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine (PubChem CID 54463562) has the molecular formula C26H26Cl2N4 and a molecular weight of 465.43 g/mol. Its IUPAC name is 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine
PubChem CID54463562
Molecular FormulaC26H26Cl2N4
Molecular Weight465.43 g/mol
Exact Mass464.15
IUPAC Name7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine
SMILESClc1ccc2c(NCC3CCCC(CNc4ccnc5cc(Cl)ccc45)C3)ccnc2c1
InChIInChI=1S/C26H26Cl2N4/c27-19-4-6-21-23(8-10-29-25(21)13-19)31-15-17-2-1-3-18(12-17)16-32-24-9-11-30-26-14-20(28)5-7-22(24)26/h4-11,13-14,17-18H,1-3,12,15-16H2,(H,29,31)(H,30,32)
InChIKeyXDHJWYKZDNDFLC-UHFFFAOYSA-N
XLogP7.42
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.43
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine (CID 54463562) is 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine is Clc1ccc2c(NCC3CCCC(CNc4ccnc5cc(Cl)ccc45)C3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine?
The InChIKey is XDHJWYKZDNDFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4/c27-19-4-6-21-23(8-10-29-25(21)13-19)31-15-17-2-1-3-18(12-17)16-32-24-9-11-30-26-14-20(28)5-7-22(24)26/h4-11,13-14,17-18H,1-3,12,15-16H2,(H,29,31)(H,30,32).
What are the key properties of 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine?
7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine has a molecular weight of 465.43 g/mol, XLogP of 7.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[[3-[[(7-chloroquinolin-4-yl)amino]methyl]cyclohexyl]methyl]quinolin-4-amine is sourced from PubChem (CID 54463562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).