N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine

C26H25N5O2 — CID 11719115

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1
InChIInChI=1S/C26H25N5O2/c1-29-13-15-30(16-14-29)22-8-6-21(7-9-22)28-26-11-12-27-25-10-5-20(18-24(25)26)19-3-2-4-23(17-19)31(32)33/h2-12,17-18H,13-16H2,1H3,(H,27,28)
InChIKeyXRUMFCRCPBCILD-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.31
Rot. Bonds5

About N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine

N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine (PubChem CID 11719115) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine
PubChem CID11719115
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine
SMILESCN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1
InChIInChI=1S/C26H25N5O2/c1-29-13-15-30(16-14-29)22-8-6-21(7-9-22)28-26-11-12-27-25-10-5-20(18-24(25)26)19-3-2-4-23(17-19)31(32)33/h2-12,17-18H,13-16H2,1H3,(H,27,28)
InChIKeyXRUMFCRCPBCILD-UHFFFAOYSA-N
XLogP5.31
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine (CID 11719115) is N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine is CN1CCN(c2ccc(Nc3ccnc4ccc(-c5cccc([N+](=O)[O-])c5)cc34)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine?
The InChIKey is XRUMFCRCPBCILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-29-13-15-30(16-14-29)22-8-6-21(7-9-22)28-26-11-12-27-25-10-5-20(18-24(25)26)19-3-2-4-23(17-19)31(32)33/h2-12,17-18H,13-16H2,1H3,(H,27,28).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine?
N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine has a molecular weight of 439.52 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-6-(3-nitrophenyl)quinolin-4-amine is sourced from PubChem (CID 11719115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).