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

C31H34N4O2 — CID 71468223

IUPAC1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
SMILESCc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)c1
InChIInChI=1S/C31H34N4O2/c1-21-10-13-33-29(16-21)31(20-32)11-14-34(15-12-31)18-22-17-25-26(24-7-3-2-6-23(22)24)19-35(30(25)37)27-8-4-5-9-28(27)36/h2-3,6-7,10,13,16-17,27-28,36H,4-5,8-9,11-12,14-15,18-19H2,1H3/t27-,28-/m0/s1
InChIKeyPRMCDAIQVYOUPL-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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile

1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile (PubChem CID 71468223) 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-(4-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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
PubChem CID71468223
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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile
SMILESCc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)c1
InChIInChI=1S/C31H34N4O2/c1-21-10-13-33-29(16-21)31(20-32)11-14-34(15-12-31)18-22-17-25-26(24-7-3-2-6-23(22)24)19-35(30(25)37)27-8-4-5-9-28(27)36/h2-3,6-7,10,13,16-17,27-28,36H,4-5,8-9,11-12,14-15,18-19H2,1H3/t27-,28-/m0/s1
InChIKeyPRMCDAIQVYOUPL-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-(4-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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile (CID 71468223) is 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(4-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-(4-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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile is Cc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)c1.
What is the InChIKey of 1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile?
The InChIKey is PRMCDAIQVYOUPL-NSOVKSMOSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-21-10-13-33-29(16-21)31(20-32)11-14-34(15-12-31)18-22-17-25-26(24-7-3-2-6-23(22)24)19-35(30(25)37)27-8-4-5-9-28(27)36/h2-3,6-7,10,13,16-17,27-28,36H,4-5,8-9,11-12,14-15,18-19H2,1H3/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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile?
1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(4-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-(4-methyl-2-pyridinyl)piperidine-4-carbonitrile is sourced from PubChem (CID 71468223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).