(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

C24H31N3O2 — CID 140837591

IUPAC(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3ccccc3-n3cccc3)CC2)CC12CCCC2
InChIInChI=1S/C24H31N3O2/c28-23-24(10-3-4-11-24)19-20(29-23)9-14-25-15-17-27(18-16-25)22-8-2-1-7-21(22)26-12-5-6-13-26/h1-2,5-8,12-13,20H,3-4,9-11,14-19H2/t20-/m1/s1
InChIKeyJIJSODOZAJIGKV-HXUWFJFHSA-N
MW393.53 g/mol
LogP3.87
Rot. Bonds5

About (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one

(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (PubChem CID 140837591) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
PubChem CID140837591
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
SMILESO=C1O[C@H](CCN2CCN(c3ccccc3-n3cccc3)CC2)CC12CCCC2
InChIInChI=1S/C24H31N3O2/c28-23-24(10-3-4-11-24)19-20(29-23)9-14-25-15-17-27(18-16-25)22-8-2-1-7-21(22)26-12-5-6-13-26/h1-2,5-8,12-13,20H,3-4,9-11,14-19H2/t20-/m1/s1
InChIKeyJIJSODOZAJIGKV-HXUWFJFHSA-N
XLogP3.87
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one with MolForge

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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
3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one;hydrochloride
CID 140837655
(3S)-3-[2-(4-anthracen-1-ylpiperazin-1-yl)ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837521
(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
4-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 122688570
3-[2-(4-phenylpiperazin-1-yl)ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 149302733
(3S)-3-[2-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 140837595
3-[2-[4-(5-hydroxy-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 86273130
3-[2-[4-(4-chloro-2-pyridinyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one
CID 118946947
8-ethyl-3-[2-[4-(2-propan-2-ylphenyl)piperazin-1-yl]ethyl]-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 158821772

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The IUPAC name of (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one (CID 140837591) is (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one.
What is the SMILES notation for (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The canonical SMILES for (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is O=C1O[C@H](CCN2CCN(c3ccccc3-n3cccc3)CC2)CC12CCCC2.
What is the InChIKey of (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
The InChIKey is JIJSODOZAJIGKV-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31N3O2/c28-23-24(10-3-4-11-24)19-20(29-23)9-14-25-15-17-27(18-16-25)22-8-2-1-7-21(22)26-12-5-6-13-26/h1-2,5-8,12-13,20H,3-4,9-11,14-19H2/t20-/m1/s1.
What are the key properties of (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one?
(3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one has a molecular weight of 393.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-(2-pyrrol-1-ylphenyl)piperazin-1-yl]ethyl]-2-oxaspiro[4.4]nonan-1-one is sourced from PubChem (CID 140837591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).