(5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

C20H22N2O4 — CID 95723669

IUPAC(5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)OC1=O
InChIInChI=1S/C20H22N2O4/c1-21-12-20(26-19(21)25)9-10-22(13-20)18(24)11-16-15(7-8-17(16)23)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3/t20-/m1/s1
InChIKeyWNBYUXKKVUFWEH-HXUWFJFHSA-N
MW354.41 g/mol
LogP2.25
Rot. Bonds3

About (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

(5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (PubChem CID 95723669) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
PubChem CID95723669
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
SMILESCN1C[C@@]2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)OC1=O
InChIInChI=1S/C20H22N2O4/c1-21-12-20(26-19(21)25)9-10-22(13-20)18(24)11-16-15(7-8-17(16)23)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3/t20-/m1/s1
InChIKeyWNBYUXKKVUFWEH-HXUWFJFHSA-N
XLogP2.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-3-methyl-7-(3-phenoxypropanoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95722803
3-methyl-7-(5-methyl-4-phenylthiophene-3-carbonyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90647729
(5R)-3-methyl-7-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95714736
3-methyl-7-[2-(2-methylphenyl)benzoyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56911386
3-methyl-5-[2-(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonan-7-yl)-2-oxoethyl]-1H-pyrimidine-2,4-dione
CID 56892297
3-methyl-7-(2-phenoxybenzoyl)-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56886874
(5S)-7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 95723250
7-[3-(benzotriazol-1-yl)propanoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56908682
(5S)-9-[3-(1,3-dihydroisoindol-2-yl)propanoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 95719735
(5R)-3-methyl-N-[3-(2-methylphenyl)phenyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-7-carboxamide
CID 125156795
7-[3-(2-methoxyphenyl)benzoyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 90648661
7-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 56911026

Frequently Asked Questions

What is the IUPAC name of (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one (CID 95723669) is (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is CN1C[C@@]2(CCN(C(=O)CC3=C(c4ccccc4)CCC3=O)C2)OC1=O.
What is the InChIKey of (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is WNBYUXKKVUFWEH-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-21-12-20(26-19(21)25)9-10-22(13-20)18(24)11-16-15(7-8-17(16)23)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3/t20-/m1/s1.
What are the key properties of (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one?
(5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 354.41 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-methyl-7-[2-(5-oxo-2-phenylcyclopenten-1-yl)acetyl]-1-oxa-3,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 95723669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).