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

C27H28N4O — CID 11654763

IUPAC6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
SMILESCOc1cccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIInChI=1S/C27H28N4O/c1-30-14-16-31(17-15-30)23-9-7-22(8-10-23)29-27-12-13-28-26-11-6-21(19-25(26)27)20-4-3-5-24(18-20)32-2/h3-13,18-19H,14-17H2,1-2H3,(H,28,29)
InChIKeyMPYSFSAKGUFQCW-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.41
Rot. Bonds5

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

6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine (PubChem CID 11654763) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
PubChem CID11654763
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
SMILESCOc1cccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)c1
InChIInChI=1S/C27H28N4O/c1-30-14-16-31(17-15-30)23-9-7-22(8-10-23)29-27-12-13-28-26-11-6-21(19-25(26)27)20-4-3-5-24(18-20)32-2/h3-13,18-19H,14-17H2,1-2H3,(H,28,29)
InChIKeyMPYSFSAKGUFQCW-UHFFFAOYSA-N
XLogP5.41
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
The IUPAC name of 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine (CID 11654763) is 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine.
What is the SMILES notation for 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
The canonical SMILES for 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine is COc1cccc(-c2ccc3nccc(Nc4ccc(N5CCN(C)CC5)cc4)c3c2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
The InChIKey is MPYSFSAKGUFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-30-14-16-31(17-15-30)23-9-7-22(8-10-23)29-27-12-13-28-26-11-6-21(19-25(26)27)20-4-3-5-24(18-20)32-2/h3-13,18-19H,14-17H2,1-2H3,(H,28,29).
What are the key properties of 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine?
6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine has a molecular weight of 424.55 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine is sourced from PubChem (CID 11654763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).