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

C23H25ClN4O4 — CID 53230848

IUPAC2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
SMILESO=[N+]([O-])OCCC1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1
InChIInChI=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)
InChIKeyYTAGXFMBZQNUOP-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.15
Rot. Bonds8

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 Name2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
PubChem CID53230848
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Name2-[1-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]piperidin-4-yl]ethyl nitrate
SMILESO=[N+]([O-])OCCC1CCN(Cc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2O)CC1
InChIInChI=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)
InChIKeyYTAGXFMBZQNUOP-UHFFFAOYSA-N
XLogP5.15
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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).