4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid

C22H33N5O3 — CID 59047355

IUPAC4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1
InChIInChI=1S/C22H33N5O3/c28-20(29)2-1-10-24-14-16-26(17-15-24)21(30)25-11-5-22(6-12-25)7-13-27(18-22)19-3-8-23-9-4-19/h3-4,8-9H,1-2,5-7,10-18H2,(H,28,29)
InChIKeyMAGHAJWDGVQJPZ-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.98
Rot. Bonds5

About 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid

4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid (PubChem CID 59047355) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid
PubChem CID59047355
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Name4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1
InChIInChI=1S/C22H33N5O3/c28-20(29)2-1-10-24-14-16-26(17-15-24)21(30)25-11-5-22(6-12-25)7-13-27(18-22)19-3-8-23-9-4-19/h3-4,8-9H,1-2,5-7,10-18H2,(H,28,29)
InChIKeyMAGHAJWDGVQJPZ-UHFFFAOYSA-N
XLogP1.98
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid (CID 59047355) is 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid is O=C(O)CCCN1CCN(C(=O)N2CCC3(CC2)CCN(c2ccncc2)C3)CC1.
What is the InChIKey of 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid?
The InChIKey is MAGHAJWDGVQJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c28-20(29)2-1-10-24-14-16-26(17-15-24)21(30)25-11-5-22(6-12-25)7-13-27(18-22)19-3-8-23-9-4-19/h3-4,8-9H,1-2,5-7,10-18H2,(H,28,29).
What are the key properties of 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid?
4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid has a molecular weight of 415.54 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-pyridin-4-yl-2,8-diazaspiro[4.5]decane-8-carbonyl)piperazin-1-yl]butanoic acid is sourced from PubChem (CID 59047355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).