1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

C19H29N3O3 — CID 21064516

IUPAC1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCC#CCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCNCC2
InChIInChI=1S/C19H29N3O3/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19/h14-16,20,23H,4-13H2,1H3,(H,21,25)
InChIKeyLAMODRTVEHODIS-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.40
Rot. Bonds3

About 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione

1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (PubChem CID 21064516) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.

Molecular Properties

Compound Name1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
PubChem CID21064516
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione
SMILESCC#CCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCNCC2
InChIInChI=1S/C19H29N3O3/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19/h14-16,20,23H,4-13H2,1H3,(H,21,25)
InChIKeyLAMODRTVEHODIS-UHFFFAOYSA-N
XLogP0.40
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The IUPAC name of 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione (CID 21064516) is 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione.
What is the SMILES notation for 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The canonical SMILES for 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is CC#CCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCNCC2.
What is the InChIKey of 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
The InChIKey is LAMODRTVEHODIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-2-3-13-22-17(24)15(16(23)14-7-5-4-6-8-14)21-18(25)19(22)9-11-20-12-10-19/h14-16,20,23H,4-13H2,1H3,(H,21,25).
What are the key properties of 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione?
1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione has a molecular weight of 347.46 g/mol, XLogP of 0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-3-[cyclohexyl(hydroxy)methyl]-1,4,9-triazaspiro[5.5]undecane-2,5-dione is sourced from PubChem (CID 21064516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).