6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol

C33H37Cl2N3O — CID 90902745

IUPAC6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol
SMILESOc1c2cc(N3CCN(CCC(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)ccc2cn1C1CCCCC1
InChIInChI=1S/C33H37Cl2N3O/c34-27-11-6-24(7-12-27)31(25-8-13-28(35)14-9-25)16-17-36-18-20-37(21-19-36)30-15-10-26-23-38(33(39)32(26)22-30)29-4-2-1-3-5-29/h6-15,22-23,29,31,39H,1-5,16-21H2
InChIKeyFTRDWWBIYJRYEM-UHFFFAOYSA-N
MW562.59 g/mol
LogP8.50
Rot. Bonds7

About 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol

6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol (PubChem CID 90902745) has the molecular formula C33H37Cl2N3O and a molecular weight of 562.59 g/mol. Its IUPAC name is 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol.

Molecular Properties

Compound Name6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol
PubChem CID90902745
Molecular FormulaC33H37Cl2N3O
Molecular Weight562.59 g/mol
Exact Mass561.23
IUPAC Name6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol
SMILESOc1c2cc(N3CCN(CCC(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)ccc2cn1C1CCCCC1
InChIInChI=1S/C33H37Cl2N3O/c34-27-11-6-24(7-12-27)31(25-8-13-28(35)14-9-25)16-17-36-18-20-37(21-19-36)30-15-10-26-23-38(33(39)32(26)22-30)29-4-2-1-3-5-29/h6-15,22-23,29,31,39H,1-5,16-21H2
InChIKeyFTRDWWBIYJRYEM-UHFFFAOYSA-N
XLogP8.50
TPSA31.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol?
The IUPAC name of 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol (CID 90902745) is 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol.
What is the SMILES notation for 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol?
The canonical SMILES for 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol is Oc1c2cc(N3CCN(CCC(c4ccc(Cl)cc4)c4ccc(Cl)cc4)CC3)ccc2cn1C1CCCCC1.
What is the InChIKey of 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol?
The InChIKey is FTRDWWBIYJRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N3O/c34-27-11-6-24(7-12-27)31(25-8-13-28(35)14-9-25)16-17-36-18-20-37(21-19-36)30-15-10-26-23-38(33(39)32(26)22-30)29-4-2-1-3-5-29/h6-15,22-23,29,31,39H,1-5,16-21H2.
What are the key properties of 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol?
6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol has a molecular weight of 562.59 g/mol, XLogP of 8.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3,3-bis(4-chlorophenyl)propyl]piperazin-1-yl]-2-cyclohexylisoindol-1-ol is sourced from PubChem (CID 90902745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).