4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one

C22H30N2O2 — CID 42578513

IUPAC4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESC[C@H](NC1=CC(=O)OC12CCCCC2)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H30N2O2/c1-17(18-8-10-19(11-9-18)24-14-6-3-7-15-24)23-20-16-21(25)26-22(20)12-4-2-5-13-22/h8-11,16-17,23H,2-7,12-15H2,1H3/t17-/m0/s1
InChIKeyYUJYFDVNLCGGQR-KRWDZBQOSA-N
MW354.49 g/mol
LogP4.47
Rot. Bonds4

About 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one

4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 42578513) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID42578513
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one
SMILESC[C@H](NC1=CC(=O)OC12CCCCC2)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H30N2O2/c1-17(18-8-10-19(11-9-18)24-14-6-3-7-15-24)23-20-16-21(25)26-22(20)12-4-2-5-13-22/h8-11,16-17,23H,2-7,12-15H2,1H3/t17-/m0/s1
InChIKeyYUJYFDVNLCGGQR-KRWDZBQOSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.47
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 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one (CID 42578513) is 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one is C[C@H](NC1=CC(=O)OC12CCCCC2)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is YUJYFDVNLCGGQR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-17(18-8-10-19(11-9-18)24-14-6-3-7-15-24)23-20-16-21(25)26-22(20)12-4-2-5-13-22/h8-11,16-17,23H,2-7,12-15H2,1H3/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one?
4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 354.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]amino]-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 42578513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).