(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

C27H31N3O2 — CID 3234281

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIInChI=1S/C27H31N3O2/c1-20-25(21(2)32-28-20)26(31)30-17-13-27(14-18-30)11-15-29(16-12-27)24-10-6-9-23(19-24)22-7-4-3-5-8-22/h3-10,19H,11-18H2,1-2H3
InChIKeyFRJLMLYUIZNDCY-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.48
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone

(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (PubChem CID 3234281) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
PubChem CID3234281
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone
SMILESCc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIInChI=1S/C27H31N3O2/c1-20-25(21(2)32-28-20)26(31)30-17-13-27(14-18-30)11-15-29(16-12-27)24-10-6-9-23(19-24)22-7-4-3-5-8-22/h3-10,19H,11-18H2,1-2H3
InChIKeyFRJLMLYUIZNDCY-UHFFFAOYSA-N
XLogP5.48
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)-[(5S)-2-(3-phenylphenyl)-2,7-diazaspiro[4.5]decan-7-yl]methanone
CID 3233338
[4-(3-chlorophenyl)piperazin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3759803
(2-benzyl-2,9-diazaspiro[5.5]undecan-9-yl)-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 3234594
[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)azetidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 92633071
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyridin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233137
(4S)-9-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97191794
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-[4-(3-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 91811549
(3R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-3-[(4-phenylphenyl)methyl]-N-propan-2-ylpyrrolidine-3-carboxamide
CID 92605188
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3341324
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 2164712
(3-bromophenyl)-[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperazin-1-yl]methanone
CID 110646688
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone (CID 3234281) is (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
The InChIKey is FRJLMLYUIZNDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20-25(21(2)32-28-20)26(31)30-17-13-27(14-18-30)11-15-29(16-12-27)24-10-6-9-23(19-24)22-7-4-3-5-8-22/h3-10,19H,11-18H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone?
(3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone has a molecular weight of 429.56 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)-[9-(3-phenylphenyl)-3,9-diazaspiro[5.5]undecan-3-yl]methanone is sourced from PubChem (CID 3234281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).