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

C20H21ClN2O2 — CID 118468365

IUPAC6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)ccc2CN1C1CCCCC1O
InChIInChI=1S/C20H21ClN2O2/c21-19-8-6-14(11-22-19)9-13-5-7-15-12-23(20(25)16(15)10-13)17-3-1-2-4-18(17)24/h5-8,10-11,17-18,24H,1-4,9,12H2
InChIKeyRABRTNUKGWZBKN-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.59
Rot. Bonds3

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

6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one (PubChem CID 118468365) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one
PubChem CID118468365
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one
SMILESO=C1c2cc(Cc3ccc(Cl)nc3)ccc2CN1C1CCCCC1O
InChIInChI=1S/C20H21ClN2O2/c21-19-8-6-14(11-22-19)9-13-5-7-15-12-23(20(25)16(15)10-13)17-3-1-2-4-18(17)24/h5-8,10-11,17-18,24H,1-4,9,12H2
InChIKeyRABRTNUKGWZBKN-UHFFFAOYSA-N
XLogP3.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.59
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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Related Compounds

2-[6-[(6-chloro-3-pyridinyl)methyl]-2-methyl-4H-benzo[h]quinazolin-3-yl]cyclohexan-1-ol
CID 91036375
5-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 118468178
2-[(1R,2R)-2-hydroxycyclopentyl]-5-methyl-6-[[6-(1-methylpyrazol-3-yl)-3-pyridinyl]methyl]-3H-isoindol-1-one
CID 118468253
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-8-methylquinazolin-4-one
CID 130407482
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 54763442
2-[(1S,2S)-2-hydroxycyclopentyl]-5-methyl-6-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-3H-isoindol-1-one
CID 118468117
6-[(6-chloro-3-pyridinyl)methyl]-3-(2-hydroxycycloheptyl)-8,9-dihydro-7H-cyclopenta[h]quinazolin-4-one
CID 130407289
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]benzo[h]quinazolin-4-one
CID 46208126
6-[(6-chloro-3-pyridinyl)methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]pyrido[2,3-h]quinazolin-4-one
CID 53260770

Frequently Asked Questions

What is the IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one?
The IUPAC name of 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one (CID 118468365) is 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one is O=C1c2cc(Cc3ccc(Cl)nc3)ccc2CN1C1CCCCC1O.
What is the InChIKey of 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one?
The InChIKey is RABRTNUKGWZBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-19-8-6-14(11-22-19)9-13-5-7-15-12-23(20(25)16(15)10-13)17-3-1-2-4-18(17)24/h5-8,10-11,17-18,24H,1-4,9,12H2.
What are the key properties of 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one?
6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one has a molecular weight of 356.85 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-chloro-3-pyridinyl)methyl]-2-(2-hydroxycyclohexyl)-3H-isoindol-1-one is sourced from PubChem (CID 118468365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).