3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

C16H18N2O4 — CID 30850472

IUPAC3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCc1ccnc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C16H18N2O4/c1-11-5-8-17-13(9-11)18-10-12-14(19)21-16(22-15(12)20)6-3-2-4-7-16/h5,8-10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyNPGCZSVHVMOZLF-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.45
Rot. Bonds2

About 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione

3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (PubChem CID 30850472) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.

Molecular Properties

Compound Name3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
PubChem CID30850472
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
SMILESCc1ccnc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1
InChIInChI=1S/C16H18N2O4/c1-11-5-8-17-13(9-11)18-10-12-14(19)21-16(22-15(12)20)6-3-2-4-7-16/h5,8-10H,2-4,6-7H2,1H3,(H,17,18)
InChIKeyNPGCZSVHVMOZLF-UHFFFAOYSA-N
XLogP2.45
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The IUPAC name of 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione (CID 30850472) is 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione.
What is the SMILES notation for 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The canonical SMILES for 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is Cc1ccnc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1.
What is the InChIKey of 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
The InChIKey is NPGCZSVHVMOZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11-5-8-17-13(9-11)18-10-12-14(19)21-16(22-15(12)20)6-3-2-4-7-16/h5,8-10H,2-4,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione?
3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione has a molecular weight of 302.33 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methyl-2-pyridinyl)amino]methylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione is sourced from PubChem (CID 30850472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).