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

C29H36ClN5S2 — CID 10951799

IUPACN-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN(Cc4ccsc4)Cc4ccsc4)CC3)ccnc2c1
InChIInChI=1S/C29H36ClN5S2/c30-26-3-4-27-28(5-9-32-29(27)19-26)31-8-1-10-33-13-15-34(16-14-33)11-2-12-35(20-24-6-17-36-22-24)21-25-7-18-37-23-25/h3-7,9,17-19,22-23H,1-2,8,10-16,20-21H2,(H,31,32)
InChIKeyPACCCTSXSYUSGQ-UHFFFAOYSA-N
MW554.23 g/mol
LogP6.52
Rot. Bonds13

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

N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (PubChem CID 10951799) has the molecular formula C29H36ClN5S2 and a molecular weight of 554.23 g/mol. Its IUPAC name is N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
PubChem CID10951799
Molecular FormulaC29H36ClN5S2
Molecular Weight554.23 g/mol
Exact Mass553.21
IUPAC NameN-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCN(Cc4ccsc4)Cc4ccsc4)CC3)ccnc2c1
InChIInChI=1S/C29H36ClN5S2/c30-26-3-4-27-28(5-9-32-29(27)19-26)31-8-1-10-33-13-15-34(16-14-33)11-2-12-35(20-24-6-17-36-22-24)21-25-7-18-37-23-25/h3-7,9,17-19,22-23H,1-2,8,10-16,20-21H2,(H,31,32)
InChIKeyPACCCTSXSYUSGQ-UHFFFAOYSA-N
XLogP6.52
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.23
LogP ≤ 56.52
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(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The IUPAC name of N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine (CID 10951799) is N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine.
What is the SMILES notation for N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The canonical SMILES for N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CCCN(Cc4ccsc4)Cc4ccsc4)CC3)ccnc2c1.
What is the InChIKey of N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
The InChIKey is PACCCTSXSYUSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5S2/c30-26-3-4-27-28(5-9-32-29(27)19-26)31-8-1-10-33-13-15-34(16-14-33)11-2-12-35(20-24-6-17-36-22-24)21-25-7-18-37-23-25/h3-7,9,17-19,22-23H,1-2,8,10-16,20-21H2,(H,31,32).
What are the key properties of N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine?
N-[3-[4-[3-[bis(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine has a molecular weight of 554.23 g/mol, XLogP of 6.52, 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(thiophen-3-ylmethyl)amino]propyl]piperazin-1-yl]propyl]-7-chloroquinolin-4-amine is sourced from PubChem (CID 10951799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).