7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine

C24H32ClN5S — CID 10950564

IUPAC7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1
InChIInChI=1S/C24H32ClN5S/c25-21-3-4-22-23(5-9-28-24(22)17-21)27-8-2-11-30-14-12-29(13-15-30)10-1-7-26-18-20-6-16-31-19-20/h3-6,9,16-17,19,26H,1-2,7-8,10-15,18H2,(H,27,28)
InChIKeyVYQOVCYTBVMXKJ-UHFFFAOYSA-N
MW458.08 g/mol
LogP4.55
Rot. Bonds11

About 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 10950564) has the molecular formula C24H32ClN5S and a molecular weight of 458.08 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID10950564
Molecular FormulaC24H32ClN5S
Molecular Weight458.08 g/mol
Exact Mass457.21
IUPAC Name7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1
InChIInChI=1S/C24H32ClN5S/c25-21-3-4-22-23(5-9-28-24(22)17-21)27-8-2-11-30-14-12-29(13-15-30)10-1-7-26-18-20-6-16-31-19-20/h3-6,9,16-17,19,26H,1-2,7-8,10-15,18H2,(H,27,28)
InChIKeyVYQOVCYTBVMXKJ-UHFFFAOYSA-N
XLogP4.55
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.08
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 10950564) is 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CCCNCc4ccsc4)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is VYQOVCYTBVMXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN5S/c25-21-3-4-22-23(5-9-28-24(22)17-21)27-8-2-11-30-14-12-29(13-15-30)10-1-7-26-18-20-6-16-31-19-20/h3-6,9,16-17,19,26H,1-2,7-8,10-15,18H2,(H,27,28).
What are the key properties of 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 458.08 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[3-(thiophen-3-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 10950564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).