4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol

C23H24ClN3O — CID 56963615

About 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol

4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol (PubChem CID 56963615) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol.

Molecular Properties

• Compound Name: 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol
• PubChem CID: 56963615
• Molecular Formula: C23H24ClN3O
• Molecular Weight: 393.92 g/mol
• Exact Mass: 393.16
• IUPAC Name: 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol
• SMILES: C=CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)c2c(c1O)CCCC2
• InChI: InChI=1S/C23H24ClN3O/c1-2-10-25-14-15-12-22(17-5-3-4-6-18(17)23(15)28)27-20-9-11-26-21-13-16(24)7-8-19(20)21/h2,7-9,11-13,25,28H,1,3-6,10,14H2,(H,26,27)
• InChIKey: HVGFTELYXWOCJS-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 57.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.92
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol?

The IUPAC name of 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol (CID 56963615) is 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol.

What is the SMILES notation for 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol?

The canonical SMILES for 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol is C=CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)c2c(c1O)CCCC2.

What is the InChIKey of 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol?

The InChIKey is HVGFTELYXWOCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-2-10-25-14-15-12-22(17-5-3-4-6-18(17)23(15)28)27-20-9-11-26-21-13-16(24)7-8-19(20)21/h2,7-9,11-13,25,28H,1,3-6,10,14H2,(H,26,27).

What are the key properties of 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol?

4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol has a molecular weight of 393.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(7-chloroquinolin-4-yl)amino]-2-[(prop-2-enylamino)methyl]-5,6,7,8-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 56963615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).