5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one

C24H23ClN2O2 — CID 56643784

IUPAC5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C24H23ClN2O2/c25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28/h1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2
InChIKeyWPYKJZIZYCRRRA-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.74
Rot. Bonds3

About 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one

5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one (PubChem CID 56643784) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
PubChem CID56643784
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1CCCCC1O
InChIInChI=1S/C24H23ClN2O2/c25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28/h1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2
InChIKeyWPYKJZIZYCRRRA-UHFFFAOYSA-N
XLogP4.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one (CID 56643784) is 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one is O=C1c2cc(Cc3ccc(Cl)nc3)c3ccccc3c2CN1C1CCCCC1O.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
The InChIKey is WPYKJZIZYCRRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c25-23-10-9-15(13-26-23)11-16-12-19-20(18-6-2-1-5-17(16)18)14-27(24(19)29)21-7-3-4-8-22(21)28/h1-2,5-6,9-10,12-13,21-22,28H,3-4,7-8,11,14H2.
What are the key properties of 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one?
5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one has a molecular weight of 406.91 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 56643784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).