N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide

C21H31N3O5 — CID 71873995

IUPACN-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide
SMILESCCCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CC(OCC)C12CCCCC2
InChIInChI=1S/C21H31N3O5/c1-3-12-23(17-13-18(29-4-2)21(17)10-6-5-7-11-21)20(26)15-22-14-16(24(27)28)8-9-19(22)25/h8-9,14,17-18H,3-7,10-13,15H2,1-2H3
InChIKeyIPLTWCAPFFEFMP-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.12
Rot. Bonds8

About N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide

N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide (PubChem CID 71873995) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide.

Molecular Properties

Compound NameN-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide
PubChem CID71873995
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC NameN-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide
SMILESCCCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CC(OCC)C12CCCCC2
InChIInChI=1S/C21H31N3O5/c1-3-12-23(17-13-18(29-4-2)21(17)10-6-5-7-11-21)20(26)15-22-14-16(24(27)28)8-9-19(22)25/h8-9,14,17-18H,3-7,10-13,15H2,1-2H3
InChIKeyIPLTWCAPFFEFMP-UHFFFAOYSA-N
XLogP3.12
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.12
H-Bond Donors ≤ 50
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 N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide?
The IUPAC name of N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide (CID 71873995) is N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide.
What is the SMILES notation for N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide?
The canonical SMILES for N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide is CCCN(C(=O)Cn1cc([N+](=O)[O-])ccc1=O)C1CC(OCC)C12CCCCC2.
What is the InChIKey of N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide?
The InChIKey is IPLTWCAPFFEFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-3-12-23(17-13-18(29-4-2)21(17)10-6-5-7-11-21)20(26)15-22-14-16(24(27)28)8-9-19(22)25/h8-9,14,17-18H,3-7,10-13,15H2,1-2H3.
What are the key properties of N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide?
N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide has a molecular weight of 405.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxyspiro[3.5]nonan-1-yl)-2-(5-nitro-2-oxo-1-pyridinyl)-N-propylacetamide is sourced from PubChem (CID 71873995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).