2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one

C23H26N2O3 — CID 118377243

IUPAC2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one
SMILESO=C1c2c(cccc2OC2CCCCC2O)CN1Cc1ccc(C2CC2)nc1
InChIInChI=1S/C23H26N2O3/c26-19-5-1-2-6-20(19)28-21-7-3-4-17-14-25(23(27)22(17)21)13-15-8-11-18(24-12-15)16-9-10-16/h3-4,7-8,11-12,16,19-20,26H,1-2,5-6,9-10,13-14H2
InChIKeyAFWUVYMDRPNSEF-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.80
Rot. Bonds5

About 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one

2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one (PubChem CID 118377243) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one
PubChem CID118377243
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one
SMILESO=C1c2c(cccc2OC2CCCCC2O)CN1Cc1ccc(C2CC2)nc1
InChIInChI=1S/C23H26N2O3/c26-19-5-1-2-6-20(19)28-21-7-3-4-17-14-25(23(27)22(17)21)13-15-8-11-18(24-12-15)16-9-10-16/h3-4,7-8,11-12,16,19-20,26H,1-2,5-6,9-10,13-14H2
InChIKeyAFWUVYMDRPNSEF-UHFFFAOYSA-N
XLogP3.80
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 118376998
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[(4-pyridazin-4-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167308
4-[[4-[(1S,2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 90167158
4-[[4-[(2S)-2-hydroxycyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]methyl]benzamide
CID 131992702
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
7-(2-hydroxycyclohexyl)oxy-2-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-3H-isoindol-1-one
CID 118377456
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167273
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166943
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167271
4-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167316
2-[[4-(1,3-dimethylpyrazol-4-yl)phenyl]methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]oxy-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377214

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one?
The IUPAC name of 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one (CID 118377243) is 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one is O=C1c2c(cccc2OC2CCCCC2O)CN1Cc1ccc(C2CC2)nc1.
What is the InChIKey of 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one?
The InChIKey is AFWUVYMDRPNSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-19-5-1-2-6-20(19)28-21-7-3-4-17-14-25(23(27)22(17)21)13-15-8-11-18(24-12-15)16-9-10-16/h3-4,7-8,11-12,16,19-20,26H,1-2,5-6,9-10,13-14H2.
What are the key properties of 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one?
2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one has a molecular weight of 378.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclopropyl-3-pyridinyl)methyl]-7-(2-hydroxycyclohexyl)oxy-3H-isoindol-1-one is sourced from PubChem (CID 118377243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).