1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile

C29H31N5O2 — CID 71467910

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccncn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C29H31N5O2/c30-18-29(27-9-12-31-19-32-27)10-13-33(14-11-29)16-20-15-23-24(22-6-2-1-5-21(20)22)17-34(28(23)36)25-7-3-4-8-26(25)35/h1-2,5-6,9,12,15,19,25-26,35H,3-4,7-8,10-11,13-14,16-17H2/t25-,26-/m0/s1
InChIKeyFURCLHXITRKOQZ-UIOOFZCWSA-N
MW481.60 g/mol
LogP3.95
Rot. Bonds4

About 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile (PubChem CID 71467910) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile
PubChem CID71467910
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccncn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C29H31N5O2/c30-18-29(27-9-12-31-19-32-27)10-13-33(14-11-29)16-20-15-23-24(22-6-2-1-5-21(20)22)17-34(28(23)36)25-7-3-4-8-26(25)35/h1-2,5-6,9,12,15,19,25-26,35H,3-4,7-8,10-11,13-14,16-17H2/t25-,26-/m0/s1
InChIKeyFURCLHXITRKOQZ-UIOOFZCWSA-N
XLogP3.95
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile with MolForge

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Related Compounds

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-3-ylpiperidine-4-carbonitrile
CID 71014490
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(1S,2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71042769
1-({2-[(1S,2S)-2-Hydroxycyclohexyl]-3-oxo-2,3-dihydro-1H-benzo[e]isoindol-5-yl}methyl)-4-(6-methylpyridin-2-yl)piperidine-4-carbonitrile
CID 71042771
1-({2-[(1S,2S)-2-Hydroxycyclohexyl]-1-methyl-3-oxo-2,3-dihydro-1H-benzo[e]isoindol-5-yl}methyl)-4-(pyridine-2-yl)piperidine-4-carbonitrile
CID 71043121
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrazin-2-ylpiperidine-4-carbonitrile
CID 71467909
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-4-ylpiperidine-4-carbonitrile
CID 71468002
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
CID 71468223
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 71472685
1-[[2-[(1R,2R)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 90682786
1-[[2-[(1S,2R)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 90682880
[1-[5-(2-Fluorophenyl)-pyrimidin-2-yl]-spiro[1,2-dihydro-indole-3,1''-cyclopropane]-6-yl]-[2-(hydroxymethyl)-piperidin-1-yl]-methanone
CID 138403761
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 71015870

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile (CID 71467910) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile is N#CC1(c2ccncn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1.
What is the InChIKey of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile?
The InChIKey is FURCLHXITRKOQZ-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H31N5O2/c30-18-29(27-9-12-31-19-32-27)10-13-33(14-11-29)16-20-15-23-24(22-6-2-1-5-21(20)22)17-34(28(23)36)25-7-3-4-8-26(25)35/h1-2,5-6,9,12,15,19,25-26,35H,3-4,7-8,10-11,13-14,16-17H2/t25-,26-/m0/s1.
What are the key properties of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile has a molecular weight of 481.60 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyrimidin-4-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 71467910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).