7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine

C21H23ClN6O2 — CID 46240743

IUPAC7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1
InChIInChI=1S/C21H23ClN6O2/c22-16-2-4-18-19(6-8-24-20(18)14-16)23-7-1-9-26-10-12-27(13-11-26)21-5-3-17(15-25-21)28(29)30/h2-6,8,14-15H,1,7,9-13H2,(H,23,24)
InChIKeyYPRCFYYXGSQBFI-UHFFFAOYSA-N
MW426.91 g/mol
LogP3.82
Rot. Bonds7

About 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine

7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 46240743) has the molecular formula C21H23ClN6O2 and a molecular weight of 426.91 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID46240743
Molecular FormulaC21H23ClN6O2
Molecular Weight426.91 g/mol
Exact Mass426.16
IUPAC Name7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1
InChIInChI=1S/C21H23ClN6O2/c22-16-2-4-18-19(6-8-24-20(18)14-16)23-7-1-9-26-10-12-27(13-11-26)21-5-3-17(15-25-21)28(29)30/h2-6,8,14-15H,1,7,9-13H2,(H,23,24)
InChIKeyYPRCFYYXGSQBFI-UHFFFAOYSA-N
XLogP3.82
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.91
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine (CID 46240743) is 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine is O=[N+]([O-])c1ccc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)nc1.
What is the InChIKey of 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is YPRCFYYXGSQBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O2/c22-16-2-4-18-19(6-8-24-20(18)14-16)23-7-1-9-26-10-12-27(13-11-26)21-5-3-17(15-25-21)28(29)30/h2-6,8,14-15H,1,7,9-13H2,(H,23,24).
What are the key properties of 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 426.91 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 46240743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).