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

C29H31N5O2 — CID 71467911

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2cccnn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C29H31N5O2/c30-19-29(27-10-5-13-31-32-27)11-14-33(15-12-29)17-20-16-23-24(22-7-2-1-6-21(20)22)18-34(28(23)36)25-8-3-4-9-26(25)35/h1-2,5-7,10,13,16,25-26,35H,3-4,8-9,11-12,14-15,17-18H2/t25-,26-/m0/s1
InChIKeyQFDFJVQUVHFRED-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-pyridazin-3-ylpiperidine-4-carbonitrile

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-ylpiperidine-4-carbonitrile (PubChem CID 71467911) 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-pyridazin-3-ylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-ylpiperidine-4-carbonitrile
PubChem CID71467911
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-pyridazin-3-ylpiperidine-4-carbonitrile
SMILESN#CC1(c2cccnn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C29H31N5O2/c30-19-29(27-10-5-13-31-32-27)11-14-33(15-12-29)17-20-16-23-24(22-7-2-1-6-21(20)22)18-34(28(23)36)25-8-3-4-9-26(25)35/h1-2,5-7,10,13,16,25-26,35H,3-4,8-9,11-12,14-15,17-18H2/t25-,26-/m0/s1
InChIKeyQFDFJVQUVHFRED-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

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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-pyridazin-3-ylpiperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-ylpiperidine-4-carbonitrile (CID 71467911) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-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-pyridazin-3-ylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-ylpiperidine-4-carbonitrile is N#CC1(c2cccnn2)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-pyridazin-3-ylpiperidine-4-carbonitrile?
The InChIKey is QFDFJVQUVHFRED-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H31N5O2/c30-19-29(27-10-5-13-31-32-27)11-14-33(15-12-29)17-20-16-23-24(22-7-2-1-6-21(20)22)18-34(28(23)36)25-8-3-4-9-26(25)35/h1-2,5-7,10,13,16,25-26,35H,3-4,8-9,11-12,14-15,17-18H2/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-pyridazin-3-ylpiperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-pyridazin-3-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-pyridazin-3-ylpiperidine-4-carbonitrile is sourced from PubChem (CID 71467911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).