propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate

C18H28N4O3 — CID 70736273

IUPACpropan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)OC(=O)N1CCCC2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C18H28N4O3/c1-14(2)25-17(24)22-8-3-6-18(12-22)7-4-16(23)21(11-18)9-5-15-10-19-13-20-15/h10,13-14H,3-9,11-12H2,1-2H3,(H,19,20)
InChIKeyGSXPWHTZBCTACR-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.20
Rot. Bonds4

About propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate

propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 70736273) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID70736273
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Namepropan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)OC(=O)N1CCCC2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C18H28N4O3/c1-14(2)25-17(24)22-8-3-6-18(12-22)7-4-16(23)21(11-18)9-5-15-10-19-13-20-15/h10,13-14H,3-9,11-12H2,1-2H3,(H,19,20)
InChIKeyGSXPWHTZBCTACR-UHFFFAOYSA-N
XLogP2.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate (CID 70736273) is propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)OC(=O)N1CCCC2(CCC(=O)N(CCc3cnc[nH]3)C2)C1.
What is the InChIKey of propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is GSXPWHTZBCTACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14(2)25-17(24)22-8-3-6-18(12-22)7-4-16(23)21(11-18)9-5-15-10-19-13-20-15/h10,13-14H,3-9,11-12H2,1-2H3,(H,19,20).
What are the key properties of propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate?
propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 70736273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).