2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one

C26H31N3O2 — CID 123245470

IUPAC2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one
SMILES[H]/N=C(\C/C=N/C)c1ccc(Cc2cc3c(c(C)c2C)CN(C2CCCC2O)C3=O)cc1
InChIInChI=1S/C26H31N3O2/c1-16-17(2)22-15-29(24-5-4-6-25(24)30)26(31)21(22)14-20(16)13-18-7-9-19(10-8-18)23(27)11-12-28-3/h7-10,12,14,24-25,27,30H,4-6,11,13,15H2,1-3H3/b27-23+,28-12+
InChIKeyZPKCOKNOOWSJGC-XNDVVVJGSA-N
MW417.55 g/mol
LogP4.22
Rot. Bonds6

About 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one

2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one (PubChem CID 123245470) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one
PubChem CID123245470
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one
SMILES[H]/N=C(\C/C=N/C)c1ccc(Cc2cc3c(c(C)c2C)CN(C2CCCC2O)C3=O)cc1
InChIInChI=1S/C26H31N3O2/c1-16-17(2)22-15-29(24-5-4-6-25(24)30)26(31)21(22)14-20(16)13-18-7-9-19(10-8-18)23(27)11-12-28-3/h7-10,12,14,24-25,27,30H,4-6,11,13,15H2,1-3H3/b27-23+,28-12+
InChIKeyZPKCOKNOOWSJGC-XNDVVVJGSA-N
XLogP4.22
TPSA76.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

4-[[2-[(1S,2S)-2-hydroxycyclohexyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]benzonitrile
CID 118468190
2-[(1S,2S)-2-hydroxycyclopentyl]-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468393
2-fluoro-4-[[2-[(1S,2S)-2-hydroxycyclopentyl]-6,7-dimethyl-3-oxo-1H-isoindol-5-yl]methyl]-N-methylbenzamide
CID 118468295
4-chloro-2-[(1S,2S)-2-hydroxycyclohexyl]-6-[(4-methoxyphenyl)methyl]-5-methyl-3H-isoindol-1-one
CID 118468192
2-(4-hydroxyoxan-3-yl)-6-[(4-methoxyphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one
CID 118468152
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[(4-pyrazol-1-ylphenyl)methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950849
2-[(1S,2S)-2-hydroxycyclohexyl]-4-methyl-6-[[4-(1H-pyrazol-1-ium-1-yl)phenyl]methyl]-5-(trifluoromethyl)-3H-isoindol-1-one
CID 144950848
6-[(6-ethyl-3-pyridinyl)methyl]-2-[(3S,4S)-4-hydroxyoxan-3-yl]-4,5-dimethyl-3H-isoindol-1-one
CID 118474210
2-cyclopentyl-6-[(2-fluoro-4-prop-2-enimidoylphenyl)methyl]-4,5-dimethyl-3H-isoindol-1-one;N-methylmethanamine
CID 144950796
2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 176646643
4,5-dimethyl-2-[(3R)-oxan-3-yl]-6-[(4-propan-2-yloxyphenyl)methyl]-3H-isoindol-1-one
CID 146614283

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one (CID 123245470) is 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one is [H]/N=C(\C/C=N/C)c1ccc(Cc2cc3c(c(C)c2C)CN(C2CCCC2O)C3=O)cc1.
What is the InChIKey of 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one?
The InChIKey is ZPKCOKNOOWSJGC-XNDVVVJGSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-16-17(2)22-15-29(24-5-4-6-25(24)30)26(31)21(22)14-20(16)13-18-7-9-19(10-8-18)23(27)11-12-28-3/h7-10,12,14,24-25,27,30H,4-6,11,13,15H2,1-3H3/b27-23+,28-12+.
What are the key properties of 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one?
2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one has a molecular weight of 417.55 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxycyclopentyl)-4,5-dimethyl-6-[[4-(3-methyliminopropanimidoyl)phenyl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 123245470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).