2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

C22H34N4O3 — CID 125462380

IUPAC2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCCOCC(=O)N1CCC2(CC1)C[C@H](N1CCN(c3ccccn3)CC1)CCO2
InChIInChI=1S/C22H34N4O3/c1-2-28-18-21(27)26-10-7-22(8-11-26)17-19(6-16-29-22)24-12-14-25(15-13-24)20-5-3-4-9-23-20/h3-5,9,19H,2,6-8,10-18H2,1H3/t19-/m1/s1
InChIKeyREUKZFSMQOCLKO-LJQANCHMSA-N
MW402.54 g/mol
LogP1.78
Rot. Bonds5

About 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone

2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 125462380) has the molecular formula C22H34N4O3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
PubChem CID125462380
Molecular FormulaC22H34N4O3
Molecular Weight402.54 g/mol
Exact Mass402.26
IUPAC Name2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
SMILESCCOCC(=O)N1CCC2(CC1)C[C@H](N1CCN(c3ccccn3)CC1)CCO2
InChIInChI=1S/C22H34N4O3/c1-2-28-18-21(27)26-10-7-22(8-11-26)17-19(6-16-29-22)24-12-14-25(15-13-24)20-5-3-4-9-23-20/h3-5,9,19H,2,6-8,10-18H2,1H3/t19-/m1/s1
InChIKeyREUKZFSMQOCLKO-LJQANCHMSA-N
XLogP1.78
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(4R)-N-phenyl-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 125461496
1H-pyrazol-5-yl-[4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 91924308
[(4S)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-thiophen-3-ylmethanone
CID 125461881
2-phenyl-1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462353
3-phenyl-1-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]propan-1-one
CID 125462444
N-ethyl-9-pyridin-2-yl-1-oxa-9-azaspiro[5.5]undecan-4-amine
CID 110131035
1-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-pyridin-3-ylethanone
CID 125462418
cyclopropyl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462234
N-tert-butyl-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecane-9-carboxamide
CID 91924297
(6-methyl-3-pyridinyl)-[(4S)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164640193
oxan-4-yl-[(4R)-4-(4-phenylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125462293
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone (CID 125462380) is 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is CCOCC(=O)N1CCC2(CC1)C[C@H](N1CCN(c3ccccn3)CC1)CCO2.
What is the InChIKey of 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is REUKZFSMQOCLKO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H34N4O3/c1-2-28-18-21(27)26-10-7-22(8-11-26)17-19(6-16-29-22)24-12-14-25(15-13-24)20-5-3-4-9-23-20/h3-5,9,19H,2,6-8,10-18H2,1H3/t19-/m1/s1.
What are the key properties of 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone?
2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 402.54 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[(4R)-4-(4-pyridin-2-ylpiperazin-1-yl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 125462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).