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

C19H30N4O3 — CID 97134707

IUPAC9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
InChIInChI=1S/C19H30N4O3/c1-3-26-15(2)18(25)22-10-7-19(8-11-22)6-4-17(24)23(13-19)9-5-16-12-20-14-21-16/h12,14-15H,3-11,13H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyVCIHCEQUVWHUGP-HNNXBMFYSA-N
MW362.47 g/mol
LogP1.61
Rot. Bonds6

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

9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97134707) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97134707
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCCO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1
InChIInChI=1S/C19H30N4O3/c1-3-26-15(2)18(25)22-10-7-19(8-11-22)6-4-17(24)23(13-19)9-5-16-12-20-14-21-16/h12,14-15H,3-11,13H2,1-2H3,(H,20,21)/t15-/m0/s1
InChIKeyVCIHCEQUVWHUGP-HNNXBMFYSA-N
XLogP1.61
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742643
(4aS,9aR)-2-(3,3-dimethylbutanoyl)-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742651
N-{2-[4-(1H-imidazol-4-ylmethyl)morpholin-2-yl]ethyl}-2,2,3,3-tetramethylcyclopropanecarboxamide
CID 56701904
8-(cyclopentylcarbonyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70706292
N-(2-{8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undec-2-yl}-2-oxoethyl)acetamide
CID 70715593
8-[2-(1H-Imidazol-4-YL)ethyl]-9-oxo-N-propyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
CID 70725268
isopropyl 8-[2-(1H-imidazol-4-yl)ethyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxylate
CID 70736273
8-(N,N-dimethylglycyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70755439
1-[4-[(3R)-3-(5-tert-butyl-1H-imidazol-2-yl)morpholin-4-yl]piperidin-1-yl]ethanone
CID 71694281
N-[2-(1H-imidazol-4-yl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide
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2-[2-(1H-Imidazol-4-YL)ethyl]-8-(3-methoxypropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72883695
2-[2-(1H-imidazol-4-yl)ethyl]-8-[(propylthio)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72913155

Frequently Asked Questions

What is the IUPAC name of 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97134707) is 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one is CCO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3cnc[nH]3)C2)CC1.
What is the InChIKey of 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VCIHCEQUVWHUGP-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-3-26-15(2)18(25)22-10-7-19(8-11-22)6-4-17(24)23(13-19)9-5-16-12-20-14-21-16/h12,14-15H,3-11,13H2,1-2H3,(H,20,21)/t15-/m0/s1.
What are the key properties of 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one?
9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 362.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2S)-2-ethoxypropanoyl]-2-[2-(1H-imidazol-5-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97134707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).