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

C26H33ClN6O2 — CID 10973098

IUPAC7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C26H33ClN6O2/c27-22-5-8-24-25(9-12-30-26(24)19-22)29-11-2-14-32-17-15-31(16-18-32)13-1-10-28-20-21-3-6-23(7-4-21)33(34)35/h3-9,12,19,28H,1-2,10-11,13-18,20H2,(H,29,30)
InChIKeyUWRGNXFDDJKACU-UHFFFAOYSA-N
MW497.04 g/mol
LogP4.40
Rot. Bonds12

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

7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 10973098) has the molecular formula C26H33ClN6O2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID10973098
Molecular FormulaC26H33ClN6O2
Molecular Weight497.04 g/mol
Exact Mass496.24
IUPAC Name7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1
InChIInChI=1S/C26H33ClN6O2/c27-22-5-8-24-25(9-12-30-26(24)19-22)29-11-2-14-32-17-15-31(16-18-32)13-1-10-28-20-21-3-6-23(7-4-21)33(34)35/h3-9,12,19,28H,1-2,10-11,13-18,20H2,(H,29,30)
InChIKeyUWRGNXFDDJKACU-UHFFFAOYSA-N
XLogP4.40
TPSA86.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine (CID 10973098) is 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is O=[N+]([O-])c1ccc(CNCCCN2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)cc1.
What is the InChIKey of 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is UWRGNXFDDJKACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN6O2/c27-22-5-8-24-25(9-12-30-26(24)19-22)29-11-2-14-32-17-15-31(16-18-32)13-1-10-28-20-21-3-6-23(7-4-21)33(34)35/h3-9,12,19,28H,1-2,10-11,13-18,20H2,(H,29,30).
What are the key properties of 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 497.04 g/mol, XLogP of 4.40, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-[3-[(4-nitrophenyl)methylamino]propyl]piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 10973098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).