2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

C18H28N4O3 — CID 97149167

IUPAC2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
InChIInChI=1S/C18H28N4O3/c1-14(25-2)17(24)21-9-6-18(7-10-21)5-3-16(23)22(12-18)8-4-15-11-19-13-20-15/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyHDLXGTBJAKMARZ-AWEZNQCLSA-N
MW348.45 g/mol
LogP1.22
Rot. Bonds5

About 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97149167) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97149167
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
InChIInChI=1S/C18H28N4O3/c1-14(25-2)17(24)21-9-6-18(7-10-21)5-3-16(23)22(12-18)8-4-15-11-19-13-20-15/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyHDLXGTBJAKMARZ-AWEZNQCLSA-N
XLogP1.22
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97149167) is 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is CO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1.
What is the InChIKey of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HDLXGTBJAKMARZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-14(25-2)17(24)21-9-6-18(7-10-21)5-3-16(23)22(12-18)8-4-15-11-19-13-20-15/h11,13-14H,3-10,12H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 348.45 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-5-yl)ethyl]-9-[(2S)-2-methoxypropanoyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97149167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).