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

C28H32N4O2 — CID 71014493

IUPAC2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCN(c4ccncc4)CC3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C28H32N4O2/c33-27-8-4-3-7-26(27)32-19-25-23-6-2-1-5-22(23)20(17-24(25)28(32)34)18-30-13-15-31(16-14-30)21-9-11-29-12-10-21/h1-2,5-6,9-12,17,26-27,33H,3-4,7-8,13-16,18-19H2
InChIKeyRGGNEJAXNJEBCP-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.82
Rot. Bonds4

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

2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one (PubChem CID 71014493) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
PubChem CID71014493
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(CN3CCN(c4ccncc4)CC3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C28H32N4O2/c33-27-8-4-3-7-26(27)32-19-25-23-6-2-1-5-22(23)20(17-24(25)28(32)34)18-30-13-15-31(16-14-30)21-9-11-29-12-10-21/h1-2,5-6,9-12,17,26-27,33H,3-4,7-8,13-16,18-19H2
InChIKeyRGGNEJAXNJEBCP-UHFFFAOYSA-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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Related Compounds

2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71468337
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one
CID 162108266
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 71469208
5-[(4-cyclopropylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468854
5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468459
6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597977
1-[[2-(oxan-4-yl)-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 71467912
(3aS,7aR)-2-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9280439
5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468599

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
The IUPAC name of 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one (CID 71014493) is 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one is O=C1c2cc(CN3CCN(c4ccncc4)CC3)c3ccccc3c2CN1C1CCCCC1O.
What is the InChIKey of 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
The InChIKey is RGGNEJAXNJEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c33-27-8-4-3-7-26(27)32-19-25-23-6-2-1-5-22(23)20(17-24(25)28(32)34)18-30-13-15-31(16-14-30)21-9-11-29-12-10-21/h1-2,5-6,9-12,17,26-27,33H,3-4,7-8,13-16,18-19H2.
What are the key properties of 2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one?
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-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-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 71014493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).