N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine

C25H27ClN6 — CID 11997164

IUPACN'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCN(Cc3cccnc3)Cc3ccccn3)ccnc2c1
InChIInChI=1S/C25H27ClN6/c26-21-6-7-23-24(8-11-30-25(23)16-21)31-13-12-27-14-15-32(18-20-4-3-9-28-17-20)19-22-5-1-2-10-29-22/h1-11,16-17,27H,12-15,18-19H2,(H,30,31)
InChIKeyUXYDGQCXYBNESV-UHFFFAOYSA-N
MW446.99 g/mol
LogP4.38
Rot. Bonds11

About N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine

N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine (PubChem CID 11997164) has the molecular formula C25H27ClN6 and a molecular weight of 446.99 g/mol. Its IUPAC name is N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine
PubChem CID11997164
Molecular FormulaC25H27ClN6
Molecular Weight446.99 g/mol
Exact Mass446.20
IUPAC NameN'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine
SMILESClc1ccc2c(NCCNCCN(Cc3cccnc3)Cc3ccccn3)ccnc2c1
InChIInChI=1S/C25H27ClN6/c26-21-6-7-23-24(8-11-30-25(23)16-21)31-13-12-27-14-15-32(18-20-4-3-9-28-17-20)19-22-5-1-2-10-29-22/h1-11,16-17,27H,12-15,18-19H2,(H,30,31)
InChIKeyUXYDGQCXYBNESV-UHFFFAOYSA-N
XLogP4.38
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine (CID 11997164) is N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine is Clc1ccc2c(NCCNCCN(Cc3cccnc3)Cc3ccccn3)ccnc2c1.
What is the InChIKey of N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine?
The InChIKey is UXYDGQCXYBNESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6/c26-21-6-7-23-24(8-11-30-25(23)16-21)31-13-12-27-14-15-32(18-20-4-3-9-28-17-20)19-22-5-1-2-10-29-22/h1-11,16-17,27H,12-15,18-19H2,(H,30,31).
What are the key properties of N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine?
N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine has a molecular weight of 446.99 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-chloroquinolin-4-yl)-N-[2-[pyridin-2-ylmethyl(pyridin-3-ylmethyl)amino]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 11997164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).