(6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

C18H28N4O3 — CID 96580536

IUPAC(6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCOCC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C18H28N4O3/c1-2-25-11-17(24)21-8-3-6-18(12-21)7-4-16(23)22(13-18)9-5-15-10-19-14-20-15/h10,14H,2-9,11-13H2,1H3,(H,19,20)/t18-/m1/s1
InChIKeyQLVBNYBPQJPGAF-GOSISDBHSA-N
MW348.45 g/mol
LogP1.22
Rot. Bonds6

About (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 96580536) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID96580536
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name(6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCOCC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C18H28N4O3/c1-2-25-11-17(24)21-8-3-6-18(12-21)7-4-16(23)22(13-18)9-5-15-10-19-14-20-15/h10,14H,2-9,11-13H2,1H3,(H,19,20)/t18-/m1/s1
InChIKeyQLVBNYBPQJPGAF-GOSISDBHSA-N
XLogP1.22
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one (CID 96580536) is (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is CCOCC(=O)N1CCC[C@@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1.
What is the InChIKey of (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is QLVBNYBPQJPGAF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-2-25-11-17(24)21-8-3-6-18(12-21)7-4-16(23)22(13-18)9-5-15-10-19-14-20-15/h10,14H,2-9,11-13H2,1H3,(H,19,20)/t18-/m1/s1.
What are the key properties of (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-(2-ethoxyacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 96580536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).