2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine

C27H35N5O — CID 10873966

IUPAC2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine
SMILESCN1CCN(c2ccc(-c3cc(NCCCN4CCOCC4)c4ccccc4n3)cc2)CC1
InChIInChI=1S/C27H35N5O/c1-30-13-15-32(16-14-30)23-9-7-22(8-10-23)26-21-27(24-5-2-3-6-25(24)29-26)28-11-4-12-31-17-19-33-20-18-31/h2-3,5-10,21H,4,11-20H2,1H3,(H,28,29)
InChIKeyVHAMLCSWRFGCGS-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.79
Rot. Bonds7

About 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine

2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine (PubChem CID 10873966) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine
PubChem CID10873966
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine
SMILESCN1CCN(c2ccc(-c3cc(NCCCN4CCOCC4)c4ccccc4n3)cc2)CC1
InChIInChI=1S/C27H35N5O/c1-30-13-15-32(16-14-30)23-9-7-22(8-10-23)26-21-27(24-5-2-3-6-25(24)29-26)28-11-4-12-31-17-19-33-20-18-31/h2-3,5-10,21H,4,11-20H2,1H3,(H,28,29)
InChIKeyVHAMLCSWRFGCGS-UHFFFAOYSA-N
XLogP3.79
TPSA43.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine (CID 10873966) is 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine.
What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine is CN1CCN(c2ccc(-c3cc(NCCCN4CCOCC4)c4ccccc4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine?
The InChIKey is VHAMLCSWRFGCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-30-13-15-32(16-14-30)23-9-7-22(8-10-23)26-21-27(24-5-2-3-6-25(24)29-26)28-11-4-12-31-17-19-33-20-18-31/h2-3,5-10,21H,4,11-20H2,1H3,(H,28,29).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine?
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine has a molecular weight of 445.61 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(3-morpholin-4-ylpropyl)quinolin-4-amine is sourced from PubChem (CID 10873966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).