2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide

C22H23N5O3 — CID 31256612

IUPAC2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCC(Nc2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccccc1
InChIInChI=1S/C22H23N5O3/c28-22(25-16-4-2-1-3-5-16)15-26-12-9-17(10-13-26)24-20-6-7-21(27(29)30)19-14-23-11-8-18(19)20/h1-8,11,14,17,24H,9-10,12-13,15H2,(H,25,28)
InChIKeyIPJQMAFSUDDEJJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.66
Rot. Bonds6

About 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide

2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide (PubChem CID 31256612) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
PubChem CID31256612
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCC(Nc2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccccc1
InChIInChI=1S/C22H23N5O3/c28-22(25-16-4-2-1-3-5-16)15-26-12-9-17(10-13-26)24-20-6-7-21(27(29)30)19-14-23-11-8-18(19)20/h1-8,11,14,17,24H,9-10,12-13,15H2,(H,25,28)
InChIKeyIPJQMAFSUDDEJJ-UHFFFAOYSA-N
XLogP3.66
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide (CID 31256612) is 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide is O=C(CN1CCC(Nc2ccc([N+](=O)[O-])c3cnccc23)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide?
The InChIKey is IPJQMAFSUDDEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c28-22(25-16-4-2-1-3-5-16)15-26-12-9-17(10-13-26)24-20-6-7-21(27(29)30)19-14-23-11-8-18(19)20/h1-8,11,14,17,24H,9-10,12-13,15H2,(H,25,28).
What are the key properties of 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide?
2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide has a molecular weight of 405.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-nitroisoquinolin-5-yl)amino]piperidin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31256612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).