(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one

C28H32N2O2 — CID 140837521

IUPAC(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3cccc4cc5ccccc5cc34)CC2)CC12CCCC2
InChIInChI=1S/C28H32N2O2/c31-27-28(11-3-4-12-28)20-24(32-27)10-13-29-14-16-30(17-15-29)26-9-5-8-23-18-21-6-1-2-7-22(21)19-25(23)26/h1-2,5-9,18-19,24H,3-4,10-17,20H2/t24-/m1/s1
InChIKeyJDSDRXBFIDCZDV-XMMPIXPASA-N
MW428.58 g/mol
LogP5.38
Rot. Bonds4

About (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one

(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one (PubChem CID 140837521) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
PubChem CID140837521
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3cccc4cc5ccccc5cc34)CC2)CC12CCCC2
InChIInChI=1S/C28H32N2O2/c31-27-28(11-3-4-12-28)20-24(32-27)10-13-29-14-16-30(17-15-29)26-9-5-8-23-18-21-6-1-2-7-22(21)19-25(23)26/h1-2,5-9,18-19,24H,3-4,10-17,20H2/t24-/m1/s1
InChIKeyJDSDRXBFIDCZDV-XMMPIXPASA-N
XLogP5.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-(4-naphthalen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837613
(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837591
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
(3R)-3-[3-[4-(2-propan-2-ylphenyl)piperazin-1-yl]propyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837543
(3R)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837585
(3S)-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 140837559
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 118947113
5-[4-[2-(5-oxo-6-oxaspiro[3.4]octan-7-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
CID 122695674
3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 118946947
4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 122688570
3-[2-[4-(1H-inden-5-yl)piperazin-1-yl]ethyl]-2-oxaspiro[4.5]decan-1-one
CID 135298878
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one (CID 140837521) is (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one is O=C1O[C@H](CCN2CCN(c3cccc4cc5ccccc5cc34)CC2)CC12CCCC2.
What is the InChIKey of (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is JDSDRXBFIDCZDV-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32N2O2/c31-27-28(11-3-4-12-28)20-24(32-27)10-13-29-14-16-30(17-15-29)26-9-5-8-23-18-21-6-1-2-7-22(21)19-25(23)26/h1-2,5-9,18-19,24H,3-4,10-17,20H2/t24-/m1/s1.
What are the key properties of (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one?
(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 428.58 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 140837521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).