2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

C25H39N3O2 — CID 177010976

IUPAC2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
SMILESCCN1CCC(O)(CC(=O)N2CC3(CCN(c4ccc(C(C)C)cc4)CC3)C2)CC1
InChIInChI=1S/C25H39N3O2/c1-4-26-13-11-25(30,12-14-26)17-23(29)28-18-24(19-28)9-15-27(16-10-24)22-7-5-21(6-8-22)20(2)3/h5-8,20,30H,4,9-19H2,1-3H3
InChIKeyYBWDQPOXNWCSBW-UHFFFAOYSA-N
MW413.61 g/mol
LogP3.48
Rot. Bonds5

About 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone

2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (PubChem CID 177010976) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.

Molecular Properties

Compound Name2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
PubChem CID177010976
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
SMILESCCN1CCC(O)(CC(=O)N2CC3(CCN(c4ccc(C(C)C)cc4)CC3)C2)CC1
InChIInChI=1S/C25H39N3O2/c1-4-26-13-11-25(30,12-14-26)17-23(29)28-18-24(19-28)9-15-27(16-10-24)22-7-5-21(6-8-22)20(2)3/h5-8,20,30H,4,9-19H2,1-3H3
InChIKeyYBWDQPOXNWCSBW-UHFFFAOYSA-N
XLogP3.48
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The IUPAC name of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone (CID 177010976) is 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone.
What is the SMILES notation for 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The canonical SMILES for 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is CCN1CCC(O)(CC(=O)N2CC3(CCN(c4ccc(C(C)C)cc4)CC3)C2)CC1.
What is the InChIKey of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
The InChIKey is YBWDQPOXNWCSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-4-26-13-11-25(30,12-14-26)17-23(29)28-18-24(19-28)9-15-27(16-10-24)22-7-5-21(6-8-22)20(2)3/h5-8,20,30H,4,9-19H2,1-3H3.
What are the key properties of 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone?
2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone has a molecular weight of 413.61 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-4-hydroxypiperidin-4-yl)-1-[7-(4-propan-2-ylphenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone is sourced from PubChem (CID 177010976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).