(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C22H40N4O2 — CID 97278959

IUPAC(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1CCN(CC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C2)CC1
InChIInChI=1S/C22H40N4O2/c1-4-23-12-14-24(15-13-23)16-21(28)25-10-5-8-22(17-25)9-6-20(27)26(18-22)11-7-19(2)3/h19H,4-18H2,1-3H3/t22-/m1/s1
InChIKeyWNPYSWCZTTWGCY-JOCHJYFZSA-N
MW392.59 g/mol
LogP1.90
Rot. Bonds6

About (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97278959) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97278959
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCN1CCN(CC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C2)CC1
InChIInChI=1S/C22H40N4O2/c1-4-23-12-14-24(15-13-23)16-21(28)25-10-5-8-22(17-25)9-6-20(27)26(18-22)11-7-19(2)3/h19H,4-18H2,1-3H3/t22-/m1/s1
InChIKeyWNPYSWCZTTWGCY-JOCHJYFZSA-N
XLogP1.90
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one with MolForge

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Related Compounds

1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72933840
8-[2-(2-ethylimidazol-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70745324
methyl 2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 72863193
(6R)-8-[2-(N-methylanilino)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97286005
2-[(6S)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122740
2-[(6R)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122741
8-(1-acetylpiperidine-4-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72874000
8-(5-ethyl-1H-pyrazole-3-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746303
8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70720356
5-[3-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-3-oxopropyl]-1,2-oxazol-3-one
CID 70784420
(6S)-2-(2-methoxyethyl)-8-[2-(2-oxopyrrolidin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 97150198
2-(3-methylbutyl)-8-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70712494

Frequently Asked Questions

What is the IUPAC name of (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97278959) is (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CCN1CCN(CC(=O)N2CCC[C@@]3(CCC(=O)N(CCC(C)C)C3)C2)CC1.
What is the InChIKey of (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is WNPYSWCZTTWGCY-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-4-23-12-14-24(15-13-23)16-21(28)25-10-5-8-22(17-25)9-6-20(27)26(18-22)11-7-19(2)3/h19H,4-18H2,1-3H3/t22-/m1/s1.
What are the key properties of (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 392.59 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97278959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).