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

C23H26ClN5O2 — CID 52942549

IUPAC7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C23H26ClN5O2/c1-17-3-6-22(29(30)31)23(15-17)28-13-11-27(12-14-28)10-2-8-25-20-7-9-26-21-16-18(24)4-5-19(20)21/h3-7,9,15-16H,2,8,10-14H2,1H3,(H,25,26)
InChIKeyXLZYUHMZKUIYSO-UHFFFAOYSA-N
MW439.95 g/mol
LogP4.73
Rot. Bonds7

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

7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine (PubChem CID 52942549) has the molecular formula C23H26ClN5O2 and a molecular weight of 439.95 g/mol. Its IUPAC name is 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
PubChem CID52942549
Molecular FormulaC23H26ClN5O2
Molecular Weight439.95 g/mol
Exact Mass439.18
IUPAC Name7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine
SMILESCc1ccc([N+](=O)[O-])c(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1
InChIInChI=1S/C23H26ClN5O2/c1-17-3-6-22(29(30)31)23(15-17)28-13-11-27(12-14-28)10-2-8-25-20-7-9-26-21-16-18(24)4-5-19(20)21/h3-7,9,15-16H,2,8,10-14H2,1H3,(H,25,26)
InChIKeyXLZYUHMZKUIYSO-UHFFFAOYSA-N
XLogP4.73
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.95
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine (CID 52942549) is 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine is Cc1ccc([N+](=O)[O-])c(N2CCN(CCCNc3ccnc4cc(Cl)ccc34)CC2)c1.
What is the InChIKey of 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
The InChIKey is XLZYUHMZKUIYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O2/c1-17-3-6-22(29(30)31)23(15-17)28-13-11-27(12-14-28)10-2-8-25-20-7-9-26-21-16-18(24)4-5-19(20)21/h3-7,9,15-16H,2,8,10-14H2,1H3,(H,25,26).
What are the key properties of 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine?
7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine has a molecular weight of 439.95 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[4-(5-methyl-2-nitrophenyl)piperazin-1-yl]propyl]quinolin-4-amine is sourced from PubChem (CID 52942549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).