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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Related Compounds

2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 156516046
ethane;2-(1-ethyl-4-hydroxy-2,6-dimethylpiperidin-4-yl)-1-[6-(4-propan-2-ylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 177010663
1-(7-ethyl-2,7-diazaspiro[3.5]nonan-2-yl)-2-(methylamino)ethanone
CID 164556916
1-ethyl-4-(4-propan-2-ylphenyl)piperazine;bis(1-methyl-4-(4-propan-2-ylphenyl)piperazine)
CID 158500114
2-[3-methyl-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]acetic acid
CID 117013155
1-ethyl-4-(4-propan-2-ylphenyl)piperidine-4-carboxylic acid
CID 95478207
2-(7-propan-2-yl-4-azaspiro[2.5]octan-4-yl)-1-[6-(4-propan-2-ylphenyl)-2,6-diazaspiro[3.3]heptan-2-yl]ethanone
CID 156798625
2-[4-hydroxy-1-(4-propan-2-ylphenyl)piperidin-4-yl]-N-(2-oxo-3H-1,3-benzoxazol-6-yl)acetamide
CID 24809573
1-[7-(4-aminophenyl)-2,7-diazaspiro[3.5]nonan-2-yl]ethanone
CID 142395454
2-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 46055863
(3R)-3-(difluoromethyl)-1-(4-propan-2-ylphenyl)pyrrolidin-3-ol
CID 164739379
2-(4-propan-2-ylphenyl)-2,8-diazaspiro[4.5]decane
CID 82483749

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).