1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

C24H25ClN4O — CID 56949516

IUPAC1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCOc1cc(NC(C)CCCNc2ccnc3cc(Cl)ccc23)c2ncccc2c1
InChIInChI=1S/C24H25ClN4O/c1-16(29-23-15-19(30-2)13-17-6-4-11-28-24(17)23)5-3-10-26-21-9-12-27-22-14-18(25)7-8-20(21)22/h4,6-9,11-16,29H,3,5,10H2,1-2H3,(H,26,27)
InChIKeyXGGLHZNSHPBQNK-UHFFFAOYSA-N
MW420.94 g/mol
LogP6.14
Rot. Bonds8

About 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine

1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (PubChem CID 56949516) has the molecular formula C24H25ClN4O and a molecular weight of 420.94 g/mol. Its IUPAC name is 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
PubChem CID56949516
Molecular FormulaC24H25ClN4O
Molecular Weight420.94 g/mol
Exact Mass420.17
IUPAC Name1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
SMILESCOc1cc(NC(C)CCCNc2ccnc3cc(Cl)ccc23)c2ncccc2c1
InChIInChI=1S/C24H25ClN4O/c1-16(29-23-15-19(30-2)13-17-6-4-11-28-24(17)23)5-3-10-26-21-9-12-27-22-14-18(25)7-8-20(21)22/h4,6-9,11-16,29H,3,5,10H2,1-2H3,(H,26,27)
InChIKeyXGGLHZNSHPBQNK-UHFFFAOYSA-N
XLogP6.14
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The IUPAC name of 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine (CID 56949516) is 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is COc1cc(NC(C)CCCNc2ccnc3cc(Cl)ccc23)c2ncccc2c1.
What is the InChIKey of 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
The InChIKey is XGGLHZNSHPBQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O/c1-16(29-23-15-19(30-2)13-17-6-4-11-28-24(17)23)5-3-10-26-21-9-12-27-22-14-18(25)7-8-20(21)22/h4,6-9,11-16,29H,3,5,10H2,1-2H3,(H,26,27).
What are the key properties of 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine?
1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine has a molecular weight of 420.94 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(7-chloroquinolin-4-yl)-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine is sourced from PubChem (CID 56949516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).