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

C31H34N4O2 — CID 71043121

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESCC1c2c(cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccc23)C(=O)N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C31H34N4O2/c1-21-29-24-9-3-2-8-23(24)22(18-25(29)30(37)35(21)26-10-4-5-11-27(26)36)19-34-16-13-31(20-32,14-17-34)28-12-6-7-15-33-28/h2-3,6-9,12,15,18,21,26-27,36H,4-5,10-11,13-14,16-17,19H2,1H3/t21?,26-,27-/m0/s1
InChIKeyVVRAGBQJRIESRV-KFTXQHHCSA-N
MW494.64 g/mol
LogP5.11
Rot. Bonds4

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

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (PubChem CID 71043121) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
PubChem CID71043121
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
SMILESCC1c2c(cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccc23)C(=O)N1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C31H34N4O2/c1-21-29-24-9-3-2-8-23(24)22(18-25(29)30(37)35(21)26-10-4-5-11-27(26)36)19-34-16-13-31(20-32,14-17-34)28-12-6-7-15-33-28/h2-3,6-9,12,15,18,21,26-27,36H,4-5,10-11,13-14,16-17,19H2,1H3/t21?,26-,27-/m0/s1
InChIKeyVVRAGBQJRIESRV-KFTXQHHCSA-N
XLogP5.11
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile (CID 71043121) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is CC1c2c(cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccc23)C(=O)N1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
The InChIKey is VVRAGBQJRIESRV-KFTXQHHCSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-21-29-24-9-3-2-8-23(24)22(18-25(29)30(37)35(21)26-10-4-5-11-27(26)36)19-34-16-13-31(20-32,14-17-34)28-12-6-7-15-33-28/h2-3,6-9,12,15,18,21,26-27,36H,4-5,10-11,13-14,16-17,19H2,1H3/t21?,26-,27-/m0/s1.
What are the key properties of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile has a molecular weight of 494.64 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 71043121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).