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

C21H22ClN7O4 — CID 46240842

IUPAC7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN7O4/c22-15-2-3-17-18(4-6-24-19(17)12-15)23-5-1-7-26-8-10-27(11-9-26)21-20(29(32)33)13-16(14-25-21)28(30)31/h2-4,6,12-14H,1,5,7-11H2,(H,23,24)
InChIKeyYTQNOPJEPYWJIY-UHFFFAOYSA-N
MW471.91 g/mol
LogP3.72
Rot. Bonds8

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

7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 46240842) has the molecular formula C21H22ClN7O4 and a molecular weight of 471.91 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID46240842
Molecular FormulaC21H22ClN7O4
Molecular Weight471.91 g/mol
Exact Mass471.14
IUPAC Name7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22ClN7O4/c22-15-2-3-17-18(4-6-24-19(17)12-15)23-5-1-7-26-8-10-27(11-9-26)21-20(29(32)33)13-16(14-25-21)28(30)31/h2-4,6,12-14H,1,5,7-11H2,(H,23,24)
InChIKeyYTQNOPJEPYWJIY-UHFFFAOYSA-N
XLogP3.72
TPSA130.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine (CID 46240842) is 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine is O=[N+]([O-])c1cnc(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is YTQNOPJEPYWJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O4/c22-15-2-3-17-18(4-6-24-19(17)12-15)23-5-1-7-26-8-10-27(11-9-26)21-20(29(32)33)13-16(14-25-21)28(30)31/h2-4,6,12-14H,1,5,7-11H2,(H,23,24).
What are the key properties of 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 471.91 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-(3,5-dinitro-2-pyridinyl)piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 46240842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).