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

C16H24N4O3 — CID 96573844

IUPAC2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid
SMILESO=C(O)CN1CCC[C@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C16H24N4O3/c21-14-2-5-16(4-1-6-19(10-16)9-15(22)23)11-20(14)7-3-13-8-17-12-18-13/h8,12H,1-7,9-11H2,(H,17,18)(H,22,23)/t16-/m0/s1
InChIKeyIZLQKTGSFOOHQN-INIZCTEOSA-N
MW320.39 g/mol
LogP0.74
Rot. Bonds5

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

2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid (PubChem CID 96573844) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid.

Molecular Properties

Compound Name2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid
PubChem CID96573844
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Name2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid
SMILESO=C(O)CN1CCC[C@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1
InChIInChI=1S/C16H24N4O3/c21-14-2-5-16(4-1-6-19(10-16)9-15(22)23)11-20(14)7-3-13-8-17-12-18-13/h8,12H,1-7,9-11H2,(H,17,18)(H,22,23)/t16-/m0/s1
InChIKeyIZLQKTGSFOOHQN-INIZCTEOSA-N
XLogP0.74
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72938453
8-[(4-fluorophenyl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70744882
8-(3-cyclopentylpropyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70763333
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyridine-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96581260
(6S)-8-(2-cyclopentylacetyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97113570
(6S)-8-[(1,3-dimethylpyrazol-4-yl)methyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96580678
8-(4-fluorobenzoyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72847294
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(6-oxo-1H-pyrazine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97113026
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(pyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 96579307
(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-8-[(1-propan-2-ylpyrazol-4-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97153299
(6R)-2-[2-(1H-imidazol-5-yl)ethyl]-8-(5-methylpyrazine-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97122235
(6S)-8-(furan-3-carbonyl)-2-[2-(1H-imidazol-5-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 96574913

Frequently Asked Questions

What is the IUPAC name of 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid?
The IUPAC name of 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid (CID 96573844) is 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid.
What is the SMILES notation for 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid?
The canonical SMILES for 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid is O=C(O)CN1CCC[C@]2(CCC(=O)N(CCc3cnc[nH]3)C2)C1.
What is the InChIKey of 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid?
The InChIKey is IZLQKTGSFOOHQN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N4O3/c21-14-2-5-16(4-1-6-19(10-16)9-15(22)23)11-20(14)7-3-13-8-17-12-18-13/h8,12H,1-7,9-11H2,(H,17,18)(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid?
2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid has a molecular weight of 320.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6S)-2-[2-(1H-imidazol-5-yl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetic acid is sourced from PubChem (CID 96573844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).