1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine

C19H27BrN2O2 — CID 171525068

IUPAC1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine
SMILESCC1(C)OC[C@H](CN2CCN([C@H]3CCc4cc(Br)ccc43)CC2)O1
InChIInChI=1S/C19H27BrN2O2/c1-19(2)23-13-16(24-19)12-21-7-9-22(10-8-21)18-6-3-14-11-15(20)4-5-17(14)18/h4-5,11,16,18H,3,6-10,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyXSRQJRVTBZMFIW-WMZOPIPTSA-N
MW395.34 g/mol
LogP3.21
Rot. Bonds3

About 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine

1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine (PubChem CID 171525068) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine
PubChem CID171525068
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Name1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine
SMILESCC1(C)OC[C@H](CN2CCN([C@H]3CCc4cc(Br)ccc43)CC2)O1
InChIInChI=1S/C19H27BrN2O2/c1-19(2)23-13-16(24-19)12-21-7-9-22(10-8-21)18-6-3-14-11-15(20)4-5-17(14)18/h4-5,11,16,18H,3,6-10,12-13H2,1-2H3/t16-,18-/m0/s1
InChIKeyXSRQJRVTBZMFIW-WMZOPIPTSA-N
XLogP3.21
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine?
The IUPAC name of 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine (CID 171525068) is 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine.
What is the SMILES notation for 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine?
The canonical SMILES for 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine is CC1(C)OC[C@H](CN2CCN([C@H]3CCc4cc(Br)ccc43)CC2)O1.
What is the InChIKey of 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine?
The InChIKey is XSRQJRVTBZMFIW-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-19(2)23-13-16(24-19)12-21-7-9-22(10-8-21)18-6-3-14-11-15(20)4-5-17(14)18/h4-5,11,16,18H,3,6-10,12-13H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine?
1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine has a molecular weight of 395.34 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-5-bromo-2,3-dihydro-1H-inden-1-yl]-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]piperazine is sourced from PubChem (CID 171525068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).