8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione

C20H29N5O3 — CID 14280591

IUPAC8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H29N5O3/c26-17-15-20(5-1-2-6-20)16-18(27)25(17)28-14-4-9-23-10-12-24(13-11-23)19-21-7-3-8-22-19/h3,7-8H,1-2,4-6,9-16H2
InChIKeyIEYBMRSDSCBGBL-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.63
Rot. Bonds6

About 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione

8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 14280591) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID14280591
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H29N5O3/c26-17-15-20(5-1-2-6-20)16-18(27)25(17)28-14-4-9-23-10-12-24(13-11-23)19-21-7-3-8-22-19/h3,7-8H,1-2,4-6,9-16H2
InChIKeyIEYBMRSDSCBGBL-UHFFFAOYSA-N
XLogP1.63
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione (CID 14280591) is 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is IEYBMRSDSCBGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3/c26-17-15-20(5-1-2-6-20)16-18(27)25(17)28-14-4-9-23-10-12-24(13-11-23)19-21-7-3-8-22-19/h3,7-8H,1-2,4-6,9-16H2.
What are the key properties of 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione?
8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 387.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 14280591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).