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

C27H30ClN3O — CID 162658309

IUPAC6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/C=C/c3ccccc3)cc(NCCCCN3CCOCC3)c2c1
InChIInChI=1S/C27H30ClN3O/c28-23-12-13-26-25(20-23)27(29-14-6-7-15-31-16-18-32-19-17-31)21-24(30-26)11-5-4-10-22-8-2-1-3-9-22/h1-5,8-13,20-21H,6-7,14-19H2,(H,29,30)/b10-4+,11-5+
InChIKeyCYRKNDJXDVMTPC-ZVSIBQGLSA-N
MW448.01 g/mol
LogP6.14
Rot. Bonds9

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

6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine (PubChem CID 162658309) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine
PubChem CID162658309
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/C=C/c3ccccc3)cc(NCCCCN3CCOCC3)c2c1
InChIInChI=1S/C27H30ClN3O/c28-23-12-13-26-25(20-23)27(29-14-6-7-15-31-16-18-32-19-17-31)21-24(30-26)11-5-4-10-22-8-2-1-3-9-22/h1-5,8-13,20-21H,6-7,14-19H2,(H,29,30)/b10-4+,11-5+
InChIKeyCYRKNDJXDVMTPC-ZVSIBQGLSA-N
XLogP6.14
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 56.14
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-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine (CID 162658309) is 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine is Clc1ccc2nc(/C=C/C=C/c3ccccc3)cc(NCCCCN3CCOCC3)c2c1.
What is the InChIKey of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine?
The InChIKey is CYRKNDJXDVMTPC-ZVSIBQGLSA-N. The full InChI is InChI=1S/C27H30ClN3O/c28-23-12-13-26-25(20-23)27(29-14-6-7-15-31-16-18-32-19-17-31)21-24(30-26)11-5-4-10-22-8-2-1-3-9-22/h1-5,8-13,20-21H,6-7,14-19H2,(H,29,30)/b10-4+,11-5+.
What are the key properties of 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine?
6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine has a molecular weight of 448.01 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-morpholin-4-ylbutyl)-2-[(1E,3E)-4-phenylbuta-1,3-dienyl]quinolin-4-amine is sourced from PubChem (CID 162658309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).