1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride

C22H28Br2Cl2N2O — CID 68924734

IUPAC1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(CO[C@H]2CCCc3ccccc3[C@@H]2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C22H26Br2N2O.2ClH/c23-18-12-16(13-19(24)14-18)15-27-21-7-3-5-17-4-1-2-6-20(17)22(21)26-10-8-25-9-11-26;;/h1-2,4,6,12-14,21-22,25H,3,5,7-11,15H2;2*1H/t21-,22-;;/m0../s1
InChIKeyACERPSXBGYSLRG-IXOXMDGESA-N
MW567.19 g/mol
LogP5.92
Rot. Bonds4

About 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride

1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride (PubChem CID 68924734) has the molecular formula C22H28Br2Cl2N2O and a molecular weight of 567.19 g/mol. Its IUPAC name is 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride
PubChem CID68924734
Molecular FormulaC22H28Br2Cl2N2O
Molecular Weight567.19 g/mol
Exact Mass563.99
IUPAC Name1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride
SMILESBrc1cc(Br)cc(CO[C@H]2CCCc3ccccc3[C@@H]2N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C22H26Br2N2O.2ClH/c23-18-12-16(13-19(24)14-18)15-27-21-7-3-5-17-4-1-2-6-20(17)22(21)26-10-8-25-9-11-26;;/h1-2,4,6,12-14,21-22,25H,3,5,7-11,15H2;2*1H/t21-,22-;;/m0../s1
InChIKeyACERPSXBGYSLRG-IXOXMDGESA-N
XLogP5.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.19
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride?
The IUPAC name of 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride (CID 68924734) is 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride is Brc1cc(Br)cc(CO[C@H]2CCCc3ccccc3[C@@H]2N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride?
The InChIKey is ACERPSXBGYSLRG-IXOXMDGESA-N. The full InChI is InChI=1S/C22H26Br2N2O.2ClH/c23-18-12-16(13-19(24)14-18)15-27-21-7-3-5-17-4-1-2-6-20(17)22(21)26-10-8-25-9-11-26;;/h1-2,4,6,12-14,21-22,25H,3,5,7-11,15H2;2*1H/t21-,22-;;/m0../s1.
What are the key properties of 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride?
1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride has a molecular weight of 567.19 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride is sourced from PubChem (CID 68924734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).