N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

C39H42ClN7 — CID 10985114

IUPACN-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN(Cc4ccnc5ccccc45)Cc4ccnc5ccccc45)CC3)ccnc2c1
InChIInChI=1S/C39H42ClN7/c40-32-11-12-35-38(15-19-44-39(35)27-32)41-16-5-20-45-23-25-46(26-24-45)21-6-22-47(28-30-13-17-42-36-9-3-1-7-33(30)36)29-31-14-18-43-37-10-4-2-8-34(31)37/h1-4,7-15,17-19,27H,5-6,16,20-26,28-29H2,(H,41,44)
InChIKeyMNENSRQYBWNZDD-UHFFFAOYSA-N
MW644.27 g/mol
LogP7.50
Rot. Bonds13

About N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine

N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 10985114) has the molecular formula C39H42ClN7 and a molecular weight of 644.27 g/mol. Its IUPAC name is N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID10985114
Molecular FormulaC39H42ClN7
Molecular Weight644.27 g/mol
Exact Mass643.32
IUPAC NameN-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN(Cc4ccnc5ccccc45)Cc4ccnc5ccccc45)CC3)ccnc2c1
InChIInChI=1S/C39H42ClN7/c40-32-11-12-35-38(15-19-44-39(35)27-32)41-16-5-20-45-23-25-46(26-24-45)21-6-22-47(28-30-13-17-42-36-9-3-1-7-33(30)36)29-31-14-18-43-37-10-4-2-8-34(31)37/h1-4,7-15,17-19,27H,5-6,16,20-26,28-29H2,(H,41,44)
InChIKeyMNENSRQYBWNZDD-UHFFFAOYSA-N
XLogP7.50
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.27
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 10985114) is N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CCCN(Cc4ccnc5ccccc45)Cc4ccnc5ccccc45)CC3)ccnc2c1.
What is the InChIKey of N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is MNENSRQYBWNZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42ClN7/c40-32-11-12-35-38(15-19-44-39(35)27-32)41-16-5-20-45-23-25-46(26-24-45)21-6-22-47(28-30-13-17-42-36-9-3-1-7-33(30)36)29-31-14-18-43-37-10-4-2-8-34(31)37/h1-4,7-15,17-19,27H,5-6,16,20-26,28-29H2,(H,41,44).
What are the key properties of N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 644.27 g/mol, XLogP of 7.50, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[bis(quinolin-4-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 10985114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).