4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one

C23H27N3O3 — CID 160505049

IUPAC4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)CCN1
InChIInChI=1S/C23H27N3O3/c27-23-16-25(11-9-24-23)19-6-3-17(4-7-19)15-26-10-1-2-20(26)18-5-8-21-22(14-18)29-13-12-28-21/h3-8,14,20H,1-2,9-13,15-16H2,(H,24,27)/t20-/m0/s1
InChIKeyFDTYHHOREHWTLY-FQEVSTJZSA-N
MW393.49 g/mol
LogP2.73
Rot. Bonds4

About 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one

4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one (PubChem CID 160505049) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one
PubChem CID160505049
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one
SMILESO=C1CN(c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)CCN1
InChIInChI=1S/C23H27N3O3/c27-23-16-25(11-9-24-23)19-6-3-17(4-7-19)15-26-10-1-2-20(26)18-5-8-21-22(14-18)29-13-12-28-21/h3-8,14,20H,1-2,9-13,15-16H2,(H,24,27)/t20-/m0/s1
InChIKeyFDTYHHOREHWTLY-FQEVSTJZSA-N
XLogP2.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one?
The IUPAC name of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one (CID 160505049) is 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one.
What is the SMILES notation for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one?
The canonical SMILES for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one is O=C1CN(c2ccc(CN3CCC[C@H]3c3ccc4c(c3)OCCO4)cc2)CCN1.
What is the InChIKey of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one?
The InChIKey is FDTYHHOREHWTLY-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23-16-25(11-9-24-23)19-6-3-17(4-7-19)15-26-10-1-2-20(26)18-5-8-21-22(14-18)29-13-12-28-21/h3-8,14,20H,1-2,9-13,15-16H2,(H,24,27)/t20-/m0/s1.
What are the key properties of 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one?
4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one has a molecular weight of 393.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-2-one is sourced from PubChem (CID 160505049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).