5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid

C21H30N2O3 — CID 19383074

IUPAC5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIInChI=1S/C21H30N2O3/c24-19(25)7-2-1-4-17-5-3-6-18(16-17)20(26)23-14-10-21(11-15-23)8-12-22-13-9-21/h3,5-6,16,22H,1-2,4,7-15H2,(H,24,25)
InChIKeyOHGONKCFGFJCIN-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.09
Rot. Bonds6

About 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid

5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid (PubChem CID 19383074) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid
PubChem CID19383074
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid
SMILESO=C(O)CCCCc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1
InChIInChI=1S/C21H30N2O3/c24-19(25)7-2-1-4-17-5-3-6-18(16-17)20(26)23-14-10-21(11-15-23)8-12-22-13-9-21/h3,5-6,16,22H,1-2,4,7-15H2,(H,24,25)
InChIKeyOHGONKCFGFJCIN-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,9-diazaspiro[5.6]dodecan-9-yl-[3-[3-(hydroxymethyl)phenyl]phenyl]methanone
CID 119073263
[3-(aminomethyl)phenyl]-(3-azaspiro[5.5]undecan-3-yl)methanone
CID 62936686
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
1-[4-(3-methylbenzoyl)piperazin-1-yl]-5-phenylpentan-1-one
CID 110311046
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
6-(3,9-diazaspiro[5.6]dodecane-9-carbonyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 154885799
N-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pyridine-3-carboxamide;hydrochloride
CID 119047654
[3-(piperazin-1-ylmethyl)phenyl]-piperidin-1-ylmethanone
CID 10755739
[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
2,7-diazaspiro[4.4]nonan-2-yl-(3-methylphenyl)methanone
CID 82038241
8-[3-(3-hydroxy-3-methylbutyl)benzoyl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70745959
2,7-diazaspiro[3.5]nonan-2-yl(phenyl)methanone;hydrochloride
CID 141390941

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid?
The IUPAC name of 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid (CID 19383074) is 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid.
What is the SMILES notation for 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid?
The canonical SMILES for 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid is O=C(O)CCCCc1cccc(C(=O)N2CCC3(CCNCC3)CC2)c1.
What is the InChIKey of 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid?
The InChIKey is OHGONKCFGFJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c24-19(25)7-2-1-4-17-5-3-6-18(16-17)20(26)23-14-10-21(11-15-23)8-12-22-13-9-21/h3,5-6,16,22H,1-2,4,7-15H2,(H,24,25).
What are the key properties of 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid?
5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid has a molecular weight of 358.48 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,9-diazaspiro[5.5]undecane-3-carbonyl)phenyl]pentanoic acid is sourced from PubChem (CID 19383074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).