(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

C22H27N3O3 — CID 97191794

IUPAC(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C)C2
InChIInChI=1S/C22H27N3O3/c1-15-19(16(2)28-23-15)21(27)25-11-9-22(10-12-25)13-18(20(26)24(3)14-22)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3/t18-/m0/s1
InChIKeyZLDINDQLBLDSNY-SFHVURJKSA-N
MW381.48 g/mol
LogP3.16
Rot. Bonds2

About (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97191794) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97191794
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C)C2
InChIInChI=1S/C22H27N3O3/c1-15-19(16(2)28-23-15)21(27)25-11-9-22(10-12-25)13-18(20(26)24(3)14-22)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3/t18-/m0/s1
InChIKeyZLDINDQLBLDSNY-SFHVURJKSA-N
XLogP3.16
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-2-methyl-9-(3-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97194947
4-methyl-1-[(4R)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]pentane-1,2-dione
CID 97127092
2-methoxyethyl (4R)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 97443621
propyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 72939969
(4R)-2-methyl-9-[2-(2-methylimidazol-1-yl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97197653
2-[(4S)-2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]acetamide
CID 97144452
(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
9-[2-(2-methoxyethoxy)acetyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72882076
(4R)-2-methyl-4-phenyl-9-[3-(tetrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97206608
(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
CID 3234281
(3,5-dimethyl-1,2-oxazol-4-yl)-(7-phenyl-1,4-thiazepan-4-yl)methanone
CID 90629477
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233137

Frequently Asked Questions

What is the IUPAC name of (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (CID 97191794) is (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is Cc1noc(C)c1C(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C)C2.
What is the InChIKey of (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is ZLDINDQLBLDSNY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15-19(16(2)28-23-15)21(27)25-11-9-22(10-12-25)13-18(20(26)24(3)14-22)17-7-5-4-6-8-17/h4-8,18H,9-14H2,1-3H3/t18-/m0/s1.
What are the key properties of (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 381.48 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97191794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).