1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

C26H30N4O5 — CID 159209187

IUPAC1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cccnc1.O=C1OC(c2cccnc2)=NC12CCCCC2
InChIInChI=1S/C13H16N2O3.C13H14N2O2/c16-11(10-5-4-8-14-9-10)15-13(12(17)18)6-2-1-3-7-13;16-12-13(6-2-1-3-7-13)15-11(17-12)10-5-4-8-14-9-10/h4-5,8-9H,1-3,6-7H2,(H,15,16)(H,17,18);4-5,8-9H,1-3,6-7H2
InChIKeyKQGTUHMMODXRCT-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.69
Rot. Bonds4

About 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one

1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (PubChem CID 159209187) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
PubChem CID159209187
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
SMILESO=C(NC1(C(=O)O)CCCCC1)c1cccnc1.O=C1OC(c2cccnc2)=NC12CCCCC2
InChIInChI=1S/C13H16N2O3.C13H14N2O2/c16-11(10-5-4-8-14-9-10)15-13(12(17)18)6-2-1-3-7-13;16-12-13(6-2-1-3-7-13)15-11(17-12)10-5-4-8-14-9-10/h4-5,8-9H,1-3,6-7H2,(H,15,16)(H,17,18);4-5,8-9H,1-3,6-7H2
InChIKeyKQGTUHMMODXRCT-UHFFFAOYSA-N
XLogP3.69
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one (CID 159209187) is 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is O=C(NC1(C(=O)O)CCCCC1)c1cccnc1.O=C1OC(c2cccnc2)=NC12CCCCC2.
What is the InChIKey of 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
The InChIKey is KQGTUHMMODXRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3.C13H14N2O2/c16-11(10-5-4-8-14-9-10)15-13(12(17)18)6-2-1-3-7-13;16-12-13(6-2-1-3-7-13)15-11(17-12)10-5-4-8-14-9-10/h4-5,8-9H,1-3,6-7H2,(H,15,16)(H,17,18);4-5,8-9H,1-3,6-7H2.
What are the key properties of 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one?
1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one has a molecular weight of 478.55 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridine-3-carbonylamino)cyclohexane-1-carboxylic acid;2-pyridin-3-yl-3-oxa-1-azaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 159209187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).