2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one

C28H32N4O2 — CID 71468337

IUPAC2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCN(c4cccnc4)CC3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H32N4O2/c33-27-10-4-3-9-26(27)32-19-25-23-8-2-1-7-22(23)20(16-24(25)28(32)34)18-30-12-14-31(15-13-30)21-6-5-11-29-17-21/h1-2,5-8,11,16-17,26-27,33H,3-4,9-10,12-15,18-19H2/t26-,27-/m0/s1
InChIKeyYZTCIHDRPMXRPI-SVBPBHIXSA-N
MW456.59 g/mol
LogP3.82
Rot. Bonds4

About 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one

2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one (PubChem CID 71468337) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
PubChem CID71468337
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCN(c4cccnc4)CC3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C28H32N4O2/c33-27-10-4-3-9-26(27)32-19-25-23-8-2-1-7-22(23)20(16-24(25)28(32)34)18-30-12-14-31(15-13-30)21-6-5-11-29-17-21/h1-2,5-8,11,16-17,26-27,33H,3-4,9-10,12-15,18-19H2/t26-,27-/m0/s1
InChIKeyYZTCIHDRPMXRPI-SVBPBHIXSA-N
XLogP3.82
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
The IUPAC name of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one (CID 71468337) is 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one is O=C1c2cc(CN3CCN(c4cccnc4)CC3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
The InChIKey is YZTCIHDRPMXRPI-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H32N4O2/c33-27-10-4-3-9-26(27)32-19-25-23-8-2-1-7-22(23)20(16-24(25)28(32)34)18-30-12-14-31(15-13-30)21-6-5-11-29-17-21/h1-2,5-8,11,16-17,26-27,33H,3-4,9-10,12-15,18-19H2/t26-,27-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one has a molecular weight of 456.59 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 71468337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).