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

C31H33N3O2 — CID 71468001

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C31H33N3O2/c32-21-31(23-8-2-1-3-9-23)14-16-33(17-15-31)19-22-18-26-27(25-11-5-4-10-24(22)25)20-34(30(26)36)28-12-6-7-13-29(28)35/h1-5,8-11,18,28-29,35H,6-7,12-17,19-20H2/t28-,29-/m0/s1
InChIKeyRGVDTBGAAURAHT-VMPREFPWSA-N
MW479.62 g/mol
LogP5.16
Rot. Bonds4

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

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 71468001) has the molecular formula C31H33N3O2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID71468001
Molecular FormulaC31H33N3O2
Molecular Weight479.62 g/mol
Exact Mass479.26
IUPAC Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile
SMILESN#CC1(c2ccccc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C31H33N3O2/c32-21-31(23-8-2-1-3-9-23)14-16-33(17-15-31)19-22-18-26-27(25-11-5-4-10-24(22)25)20-34(30(26)36)28-12-6-7-13-29(28)35/h1-5,8-11,18,28-29,35H,6-7,12-17,19-20H2/t28-,29-/m0/s1
InChIKeyRGVDTBGAAURAHT-VMPREFPWSA-N
XLogP5.16
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile (CID 71468001) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile is N#CC1(c2ccccc2)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-phenylpiperidine-4-carbonitrile?
The InChIKey is RGVDTBGAAURAHT-VMPREFPWSA-N. The full InChI is InChI=1S/C31H33N3O2/c32-21-31(23-8-2-1-3-9-23)14-16-33(17-15-31)19-22-18-26-27(25-11-5-4-10-24(22)25)20-34(30(26)36)28-12-6-7-13-29(28)35/h1-5,8-11,18,28-29,35H,6-7,12-17,19-20H2/t28-,29-/m0/s1.
What are the key properties of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 479.62 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 71468001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).