1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile

C31H34N4O2 — CID 71042771

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile
SMILESCc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1
InChIInChI=1S/C31H34N4O2/c1-21-7-6-12-29(33-21)31(20-32)13-15-34(16-14-31)18-22-17-25-26(24-9-3-2-8-23(22)24)19-35(30(25)37)27-10-4-5-11-28(27)36/h2-3,6-9,12,17,27-28,36H,4-5,10-11,13-16,18-19H2,1H3/t27-,28-/m0/s1
InChIKeyBXGASIOMDZVVPH-NSOVKSMOSA-N
MW494.64 g/mol
LogP4.86
Rot. Bonds4

About 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile (PubChem CID 71042771) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile
PubChem CID71042771
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile
SMILESCc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1
InChIInChI=1S/C31H34N4O2/c1-21-7-6-12-29(33-21)31(20-32)13-15-34(16-14-31)18-22-17-25-26(24-9-3-2-8-23(22)24)19-35(30(25)37)27-10-4-5-11-28(27)36/h2-3,6-9,12,17,27-28,36H,4-5,10-11,13-16,18-19H2,1H3/t27-,28-/m0/s1
InChIKeyBXGASIOMDZVVPH-NSOVKSMOSA-N
XLogP4.86
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.86
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]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile?
The IUPAC name of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile (CID 71042771) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile is Cc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1.
What is the InChIKey of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile?
The InChIKey is BXGASIOMDZVVPH-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-21-7-6-12-29(33-21)31(20-32)13-15-34(16-14-31)18-22-17-25-26(24-9-3-2-8-23(22)24)19-35(30(25)37)27-10-4-5-11-28(27)36/h2-3,6-9,12,17,27-28,36H,4-5,10-11,13-16,18-19H2,1H3/t27-,28-/m0/s1.
What are the key properties of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile has a molecular weight of 494.64 g/mol, XLogP of 4.86, 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]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile is sourced from PubChem (CID 71042771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).