N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide

C16H21N3O4 — CID 18583993

IUPACN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)NCC1COC2(CCCC2)O1
InChIInChI=1S/C16H21N3O4/c20-14(18-9-12-5-1-4-8-17-12)15(21)19-10-13-11-22-16(23-13)6-2-3-7-16/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,18,20)(H,19,21)
InChIKeyQBCNRZOHWHMRMV-UHFFFAOYSA-N
MW319.36 g/mol
LogP0.50
Rot. Bonds4

About N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide (PubChem CID 18583993) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide
PubChem CID18583993
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide
SMILESO=C(NCc1ccccn1)C(=O)NCC1COC2(CCCC2)O1
InChIInChI=1S/C16H21N3O4/c20-14(18-9-12-5-1-4-8-17-12)15(21)19-10-13-11-22-16(23-13)6-2-3-7-16/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,18,20)(H,19,21)
InChIKeyQBCNRZOHWHMRMV-UHFFFAOYSA-N
XLogP0.50
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide?
The IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide (CID 18583993) is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide is O=C(NCc1ccccn1)C(=O)NCC1COC2(CCCC2)O1.
What is the InChIKey of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide?
The InChIKey is QBCNRZOHWHMRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-14(18-9-12-5-1-4-8-17-12)15(21)19-10-13-11-22-16(23-13)6-2-3-7-16/h1,4-5,8,13H,2-3,6-7,9-11H2,(H,18,20)(H,19,21).
What are the key properties of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide?
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide has a molecular weight of 319.36 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-N'-(pyridin-2-ylmethyl)oxamide is sourced from PubChem (CID 18583993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).