6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

C27H29ClFN3O — CID 162646333

IUPAC6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1ccc(/C=C/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C27H29ClFN3O/c28-22-9-12-26-25(19-22)27(30-13-3-4-14-32-15-17-33-18-16-32)20-24(31-26)6-2-1-5-21-7-10-23(29)11-8-21/h1-2,5-12,19-20H,3-4,13-18H2,(H,30,31)/b5-1+,6-2+
InChIKeySGCMRBZGHOUYLJ-IJIVKGSJSA-N
MW466.00 g/mol
LogP6.28
Rot. Bonds9

About 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine

6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (PubChem CID 162646333) has the molecular formula C27H29ClFN3O and a molecular weight of 466.00 g/mol. Its IUPAC name is 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
PubChem CID162646333
Molecular FormulaC27H29ClFN3O
Molecular Weight466.00 g/mol
Exact Mass465.20
IUPAC Name6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine
SMILESFc1ccc(/C=C/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C27H29ClFN3O/c28-22-9-12-26-25(19-22)27(30-13-3-4-14-32-15-17-33-18-16-32)20-24(31-26)6-2-1-5-21-7-10-23(29)11-8-21/h1-2,5-12,19-20H,3-4,13-18H2,(H,30,31)/b5-1+,6-2+
InChIKeySGCMRBZGHOUYLJ-IJIVKGSJSA-N
XLogP6.28
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.00
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The IUPAC name of 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine (CID 162646333) is 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine.
What is the SMILES notation for 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The canonical SMILES for 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is Fc1ccc(/C=C/C=C/c2cc(NCCCCN3CCOCC3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
The InChIKey is SGCMRBZGHOUYLJ-IJIVKGSJSA-N. The full InChI is InChI=1S/C27H29ClFN3O/c28-22-9-12-26-25(19-22)27(30-13-3-4-14-32-15-17-33-18-16-32)20-24(31-26)6-2-1-5-21-7-10-23(29)11-8-21/h1-2,5-12,19-20H,3-4,13-18H2,(H,30,31)/b5-1+,6-2+.
What are the key properties of 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine?
6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine has a molecular weight of 466.00 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]-N-(4-morpholin-4-ylbutyl)quinolin-4-amine is sourced from PubChem (CID 162646333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).