7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine

C23H36ClN5 — CID 10884258

IUPAC7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESCC(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H36ClN5/c1-19(2)18-25-8-3-11-28-13-15-29(16-14-28)12-4-9-26-22-7-10-27-23-17-20(24)5-6-21(22)23/h5-7,10,17,19,25H,3-4,8-9,11-16,18H2,1-2H3,(H,26,27)
InChIKeyAZDURTUUIQUVHD-UHFFFAOYSA-N
MW418.03 g/mol
LogP3.94
Rot. Bonds11

About 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 10884258) has the molecular formula C23H36ClN5 and a molecular weight of 418.03 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID10884258
Molecular FormulaC23H36ClN5
Molecular Weight418.03 g/mol
Exact Mass417.27
IUPAC Name7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESCC(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C23H36ClN5/c1-19(2)18-25-8-3-11-28-13-15-29(16-14-28)12-4-9-26-22-7-10-27-23-17-20(24)5-6-21(22)23/h5-7,10,17,19,25H,3-4,8-9,11-16,18H2,1-2H3,(H,26,27)
InChIKeyAZDURTUUIQUVHD-UHFFFAOYSA-N
XLogP3.94
TPSA43.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.03
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 10884258) is 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine is CC(C)CNCCCN1CCN(CCCNc2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is AZDURTUUIQUVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN5/c1-19(2)18-25-8-3-11-28-13-15-29(16-14-28)12-4-9-26-22-7-10-27-23-17-20(24)5-6-21(22)23/h5-7,10,17,19,25H,3-4,8-9,11-16,18H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 418.03 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[3-(2-methylpropylamino)propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 10884258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).