2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid

C25H30N2O4 — CID 91358334

IUPAC2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1C(=O)N1CCC2(CCN(Cc3cccc(O)c3)CC2)CC1
InChIInChI=1S/C25H30N2O4/c28-21-6-3-4-19(16-21)18-26-12-8-25(9-13-26)10-14-27(15-11-25)24(31)22-7-2-1-5-20(22)17-23(29)30/h1-7,16,28H,8-15,17-18H2,(H,29,30)
InChIKeyIXXCOILMCOVLLA-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.54
Rot. Bonds5

About 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid

2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid (PubChem CID 91358334) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid
PubChem CID91358334
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1C(=O)N1CCC2(CCN(Cc3cccc(O)c3)CC2)CC1
InChIInChI=1S/C25H30N2O4/c28-21-6-3-4-19(16-21)18-26-12-8-25(9-13-26)10-14-27(15-11-25)24(31)22-7-2-1-5-20(22)17-23(29)30/h1-7,16,28H,8-15,17-18H2,(H,29,30)
InChIKeyIXXCOILMCOVLLA-UHFFFAOYSA-N
XLogP3.54
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid with MolForge

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Related Compounds

1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
1-(3-azaspiro[5.5]undecan-3-yl)-2-(3-hydroxyphenyl)ethanone
CID 62865664
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
(2,3-dimethylphenyl)-[9-[(2-phenylmethoxyphenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 69440109
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
2-[2-[9-[(2,2-dimethyl-1,3-benzodioxol-4-yl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 68971320
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068
2-benzyl-9-(2-ethylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72911476
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
2-[2-(4-methylpiperazine-1-carbonyl)phenyl]acetic acid
CID 114199768
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355

Frequently Asked Questions

What is the IUPAC name of 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid (CID 91358334) is 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid is O=C(O)Cc1ccccc1C(=O)N1CCC2(CCN(Cc3cccc(O)c3)CC2)CC1.
What is the InChIKey of 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid?
The InChIKey is IXXCOILMCOVLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c28-21-6-3-4-19(16-21)18-26-12-8-25(9-13-26)10-14-27(15-11-25)24(31)22-7-2-1-5-20(22)17-23(29)30/h1-7,16,28H,8-15,17-18H2,(H,29,30).
What are the key properties of 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid?
2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid has a molecular weight of 422.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[9-[(3-hydroxyphenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]phenyl]acetic acid is sourced from PubChem (CID 91358334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).