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

C26H26N2O2 — CID 176646643

IUPAC5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
SMILESC=Cc1ccc(Cc2cc3c(c4ccccc24)CN(C2CCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C26H26N2O2/c1-2-19-12-11-17(15-27-19)13-18-14-22-23(21-8-4-3-7-20(18)21)16-28(26(22)30)24-9-5-6-10-25(24)29/h2-4,7-8,11-12,14-15,24-25,29H,1,5-6,9-10,13,16H2/t24?,25-/m0/s1
InChIKeyWDKJIZWMJCANFC-BBMPLOMVSA-N
MW398.51 g/mol
LogP4.73
Rot. Bonds4

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

5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one (PubChem CID 176646643) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one.

Molecular Properties

Compound Name5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
PubChem CID176646643
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
SMILESC=Cc1ccc(Cc2cc3c(c4ccccc24)CN(C2CCCC[C@@H]2O)C3=O)cn1
InChIInChI=1S/C26H26N2O2/c1-2-19-12-11-17(15-27-19)13-18-14-22-23(21-8-4-3-7-20(18)21)16-28(26(22)30)24-9-5-6-10-25(24)29/h2-4,7-8,11-12,14-15,24-25,29H,1,5-6,9-10,13,16H2/t24?,25-/m0/s1
InChIKeyWDKJIZWMJCANFC-BBMPLOMVSA-N
XLogP4.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxycyclohexyl)-5-[(6-methoxy-3-pyridinyl)methyl]-1H-benzo[e]isoindol-3-one
CID 56643986
3-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-6-[(6-methyl-3-pyridinyl)methyl]-1H-benzo[f]phthalazin-4-one
CID 130441259
3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-prop-2-enyl-2H-benzo[h]quinazolin-4-one;bis(3-[(1S,2S)-2-hydroxycyclohexyl]-6-[(6-methyl-3-pyridinyl)methyl]-1-propyl-2H-benzo[h]quinazolin-4-one)
CID 159851293
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71468337
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 71469208
6-[[6-(1-amino-3-methyliminoprop-1-en-2-yl)-3-pyridinyl]methyl]-3-[(1S,2S)-2-hydroxycyclohexyl]-1,2-dihydrobenzo[h]quinazolin-4-one
CID 163656750
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229886
3-[(1S,2S)-2-hydroxycycloheptyl]-1-methyl-6-[(6-methylsulfanyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229773

Frequently Asked Questions

What is the IUPAC name of 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one?
The IUPAC name of 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one (CID 176646643) is 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one.
What is the SMILES notation for 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one?
The canonical SMILES for 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one is C=Cc1ccc(Cc2cc3c(c4ccccc24)CN(C2CCCC[C@@H]2O)C3=O)cn1.
What is the InChIKey of 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one?
The InChIKey is WDKJIZWMJCANFC-BBMPLOMVSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-19-12-11-17(15-27-19)13-18-14-22-23(21-8-4-3-7-20(18)21)16-28(26(22)30)24-9-5-6-10-25(24)29/h2-4,7-8,11-12,14-15,24-25,29H,1,5-6,9-10,13,16H2/t24?,25-/m0/s1.
What are the key properties of 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one?
5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one has a molecular weight of 398.51 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-ethenyl-3-pyridinyl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one is sourced from PubChem (CID 176646643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).