(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

C21H27N3O3 — CID 97374214

IUPAC(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCOc1ccc(CN2CC[C@]3(CC(=O)N(Cc4c(C)noc4C)C3)C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)12-24-14-21(10-20(24)25)8-9-23(13-21)11-17-4-6-18(26-3)7-5-17/h4-7H,8-14H2,1-3H3/t21-/m0/s1
InChIKeyDSNKJJKCUGPUTC-NRFANRHFSA-N
MW369.47 g/mol
LogP2.92
Rot. Bonds5

About (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one

(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (PubChem CID 97374214) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
PubChem CID97374214
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
SMILESCOc1ccc(CN2CC[C@]3(CC(=O)N(Cc4c(C)noc4C)C3)C2)cc1
InChIInChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)12-24-14-21(10-20(24)25)8-9-23(13-21)11-17-4-6-18(26-3)7-5-17/h4-7H,8-14H2,1-3H3/t21-/m0/s1
InChIKeyDSNKJJKCUGPUTC-NRFANRHFSA-N
XLogP2.92
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(5-methylthiophen-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374212
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131657386
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648152
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72919828
2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679025
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 72931062
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696146
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-ethylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97399170
4-[[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 72853756
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 134077860
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72886185
4-[[(5R)-2-benzyl-2,9-diazaspiro[4.5]decan-9-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 97483058

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The IUPAC name of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one (CID 97374214) is (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is COc1ccc(CN2CC[C@]3(CC(=O)N(Cc4c(C)noc4C)C3)C2)cc1.
What is the InChIKey of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
The InChIKey is DSNKJJKCUGPUTC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-19(16(2)27-22-15)12-24-14-21(10-20(24)25)8-9-23(13-21)11-17-4-6-18(26-3)7-5-17/h4-7H,8-14H2,1-3H3/t21-/m0/s1.
What are the key properties of (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one?
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one has a molecular weight of 369.47 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one is sourced from PubChem (CID 97374214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).