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

C29H35ClN6 — CID 10874800

IUPAC7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1
InChIInChI=1S/C29H35ClN6/c30-24-7-8-26-28(10-14-34-29(26)21-24)32-12-4-16-36-19-17-35(18-20-36)15-3-11-31-22-23-9-13-33-27-6-2-1-5-25(23)27/h1-2,5-10,13-14,21,31H,3-4,11-12,15-20,22H2,(H,32,34)
InChIKeyOTWVLBKQGYFBJS-UHFFFAOYSA-N
MW503.09 g/mol
LogP5.04
Rot. Bonds11

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

7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 10874800) has the molecular formula C29H35ClN6 and a molecular weight of 503.09 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID10874800
Molecular FormulaC29H35ClN6
Molecular Weight503.09 g/mol
Exact Mass502.26
IUPAC Name7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESClc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1
InChIInChI=1S/C29H35ClN6/c30-24-7-8-26-28(10-14-34-29(26)21-24)32-12-4-16-36-19-17-35(18-20-36)15-3-11-31-22-23-9-13-33-27-6-2-1-5-25(23)27/h1-2,5-10,13-14,21,31H,3-4,11-12,15-20,22H2,(H,32,34)
InChIKeyOTWVLBKQGYFBJS-UHFFFAOYSA-N
XLogP5.04
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.09
LogP ≤ 55.04
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-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 10874800) is 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine is Clc1ccc2c(NCCCN3CCN(CCCNCc4ccnc5ccccc45)CC3)ccnc2c1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is OTWVLBKQGYFBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6/c30-24-7-8-26-28(10-14-34-29(26)21-24)32-12-4-16-36-19-17-35(18-20-36)15-3-11-31-22-23-9-13-33-27-6-2-1-5-25(23)27/h1-2,5-10,13-14,21,31H,3-4,11-12,15-20,22H2,(H,32,34).
What are the key properties of 7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 503.09 g/mol, XLogP of 5.04, 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-(quinolin-4-ylmethylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 10874800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).