[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone

C33H34N2O4 — CID 171698875

IUPAC[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC(O)C3(CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)C2)cc(C)c1O
InChIInChI=1S/C33H34N2O4/c1-23-20-28(21-24(2)30(23)37)32(39)35-17-14-29(36)33(22-35)15-18-34(19-16-33)31(38)27-12-10-26(11-13-27)9-8-25-6-4-3-5-7-25/h3-7,10-13,20-21,29,36-37H,14-19,22H2,1-2H3
InChIKeyMCDFBMXYAVJFQG-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.54
Rot. Bonds2

About [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone

[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone (PubChem CID 171698875) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone.

Molecular Properties

Compound Name[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone
PubChem CID171698875
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone
SMILESCc1cc(C(=O)N2CCC(O)C3(CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)C2)cc(C)c1O
InChIInChI=1S/C33H34N2O4/c1-23-20-28(21-24(2)30(23)37)32(39)35-17-14-29(36)33(22-35)15-18-34(19-16-33)31(38)27-12-10-26(11-13-27)9-8-25-6-4-3-5-7-25/h3-7,10-13,20-21,29,36-37H,14-19,22H2,1-2H3
InChIKeyMCDFBMXYAVJFQG-UHFFFAOYSA-N
XLogP4.54
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 53338976
(3R,4R)-4-hydroxy-1-(4-hydroxy-3,5-dimethylbenzoyl)-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 157020114
[9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone
CID 171698015
(2-benzylsulfanyl-3-pyridinyl)-[9-(3,5-dichloro-4-fluorobenzoyl)-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]methanone
CID 171684226
[3-[(3-fluorophenyl)methyl]phenyl]-[5-hydroxy-2-(2-methoxy-4,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]methanone
CID 171685037
(2-methylpiperidin-1-yl)-[4-(2-phenylethynyl)phenyl]methanone
CID 24640330
(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
CID 56587929
(3R,4R)-3-benzyl-4-hydroxy-1-(3-methoxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 163312108
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
CID 135113087
[4-(2-phenylethynyl)phenyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 38027713
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-(3-hydroxy-4-methylbenzoyl)piperidine-3-carboxylic acid
CID 166619260
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone?
The IUPAC name of [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone (CID 171698875) is [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone.
What is the SMILES notation for [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone?
The canonical SMILES for [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone is Cc1cc(C(=O)N2CCC(O)C3(CCN(C(=O)c4ccc(C#Cc5ccccc5)cc4)CC3)C2)cc(C)c1O.
What is the InChIKey of [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone?
The InChIKey is MCDFBMXYAVJFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4/c1-23-20-28(21-24(2)30(23)37)32(39)35-17-14-29(36)33(22-35)15-18-34(19-16-33)31(38)27-12-10-26(11-13-27)9-8-25-6-4-3-5-7-25/h3-7,10-13,20-21,29,36-37H,14-19,22H2,1-2H3.
What are the key properties of [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone?
[5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone has a molecular weight of 522.65 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-2-(4-hydroxy-3,5-dimethylbenzoyl)-2,9-diazaspiro[5.5]undecan-9-yl]-[4-(2-phenylethynyl)phenyl]methanone is sourced from PubChem (CID 171698875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).