ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate

C24H34N4O4 — CID 59047326

IUPACethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CC(=O)N1CCC(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1
InChIInChI=1S/C24H34N4O4/c1-2-32-22(30)17-21(29)27-12-5-19(6-13-27)23(31)28-16-9-24(18-28)7-14-26(15-8-24)20-3-10-25-11-4-20/h3-4,10-11,19H,2,5-9,12-18H2,1H3
InChIKeyFDARVNQMYLVUGL-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.09
Rot. Bonds5

About ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate

ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate (PubChem CID 59047326) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate
PubChem CID59047326
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nameethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate
SMILESCCOC(=O)CC(=O)N1CCC(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1
InChIInChI=1S/C24H34N4O4/c1-2-32-22(30)17-21(29)27-12-5-19(6-13-27)23(31)28-16-9-24(18-28)7-14-26(15-8-24)20-3-10-25-11-4-20/h3-4,10-11,19H,2,5-9,12-18H2,1H3
InChIKeyFDARVNQMYLVUGL-UHFFFAOYSA-N
XLogP2.09
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate (CID 59047326) is ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate is CCOC(=O)CC(=O)N1CCC(C(=O)N2CCC3(CCN(c4ccncc4)CC3)C2)CC1.
What is the InChIKey of ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate?
The InChIKey is FDARVNQMYLVUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-2-32-22(30)17-21(29)27-12-5-19(6-13-27)23(31)28-16-9-24(18-28)7-14-26(15-8-24)20-3-10-25-11-4-20/h3-4,10-11,19H,2,5-9,12-18H2,1H3.
What are the key properties of ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate?
ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate has a molecular weight of 442.56 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[4-(8-pyridin-4-yl-2,8-diazaspiro[4.5]decane-2-carbonyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 59047326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).