2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate

C23H25ClN4O4 — CID 53230848

About 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate

2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate (PubChem CID 53230848) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate.

Molecular Properties

• Compound Name: 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
• PubChem CID: 53230848
• Molecular Formula: C23H25ClN4O4
• Molecular Weight: 456.93 g/mol
• Exact Mass: 456.16
• IUPAC Name: 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
• SMILES: O=[N+]([O-])OCCC1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1
• InChI: InChI=1S/C23H25ClN4O4/c24-18-1-3-20-21(5-9-25-22(20)14-18)26-19-2-4-23(29)17(13-19)15-27-10-6-16(7-11-27)8-12-32-28(30)31/h1-5,9,13-14,16,29H,6-8,10-12,15H2,(H,25,26)
• InChIKey: YTAGXFMBZQNUOP-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 100.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate?

The IUPAC name of 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate (CID 53230848) is 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate.

What is the SMILES notation for 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate?

The canonical SMILES for 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate is O=[N+]([O-])OCCC1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1.

What is the InChIKey of 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate?

The InChIKey is YTAGXFMBZQNUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c24-18-1-3-20-21(5-9-25-22(20)14-18)26-19-2-4-23(29)17(13-19)15-27-10-6-16(7-11-27)8-12-32-28(30)31/h1-5,9,13-14,16,29H,6-8,10-12,15H2,(H,25,26).

What are the key properties of 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate?

2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate has a molecular weight of 456.93 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate is sourced from PubChem (CID 53230848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).