1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone

C28H36N2O4 — CID 122664444

IUPAC1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C28H36N2O4/c1-21(17-22-11-12-25-26(18-22)34-20-33-25)19-29-13-15-30(16-14-29)27(31)28(32,24-9-5-6-10-24)23-7-3-2-4-8-23/h2-4,7-8,11-12,18,21,24,32H,5-6,9-10,13-17,19-20H2,1H3
InChIKeyKTVCQZPFFUHVEV-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.82
Rot. Bonds7

About 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone

1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone (PubChem CID 122664444) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone
PubChem CID122664444
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1
InChIInChI=1S/C28H36N2O4/c1-21(17-22-11-12-25-26(18-22)34-20-33-25)19-29-13-15-30(16-14-29)27(31)28(32,24-9-5-6-10-24)23-7-3-2-4-8-23/h2-4,7-8,11-12,18,21,24,32H,5-6,9-10,13-17,19-20H2,1H3
InChIKeyKTVCQZPFFUHVEV-UHFFFAOYSA-N
XLogP3.82
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone (CID 122664444) is 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone is CC(Cc1ccc2c(c1)OCO2)CN1CCN(C(=O)C(O)(c2ccccc2)C2CCCC2)CC1.
What is the InChIKey of 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone?
The InChIKey is KTVCQZPFFUHVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-21(17-22-11-12-25-26(18-22)34-20-33-25)19-29-13-15-30(16-14-29)27(31)28(32,24-9-5-6-10-24)23-7-3-2-4-8-23/h2-4,7-8,11-12,18,21,24,32H,5-6,9-10,13-17,19-20H2,1H3.
What are the key properties of 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone?
1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone has a molecular weight of 464.61 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]-2-cyclopentyl-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 122664444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).