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

C92H99ClN12O6 — CID 160852507

IUPAC4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(1-[[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.Cc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1.N#CC1(c2cccc(Cl)n2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/2C31H34N4O2.C30H31ClN4O2/c2*1-21-7-6-12-29(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;31-28-11-5-10-27(33-28)30(19-32)12-14-34(15-13-30)17-20-16-23-24(22-7-2-1-6-21(20)22)18-35(29(23)37)25-8-3-4-9-26(25)36/h2*2-3,6-9,12,17,27-28,36H,4-5,10-11,13-16,18-19H2,1H3;1-2,5-7,10-11,16,25-26,36H,3-4,8-9,12-15,17-18H2/t2*27-,28-;25-,26-/m000/s1
InChIKeySJLCARIFARZNOY-AWRCGKDDSA-N
MW1504.33 g/mol
LogP14.92
Rot. Bonds12

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

4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 160852507) has the molecular formula C92H99ClN12O6 and a molecular weight of 1504.33 g/mol. Its IUPAC name is 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 Name4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile)
PubChem CID160852507
Molecular FormulaC92H99ClN12O6
Molecular Weight1504.33 g/mol
Exact Mass1502.75
IUPAC Name4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(1-[[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.Cc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1.N#CC1(c2cccc(Cl)n2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/2C31H34N4O2.C30H31ClN4O2/c2*1-21-7-6-12-29(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;31-28-11-5-10-27(33-28)30(19-32)12-14-34(15-13-30)17-20-16-23-24(22-7-2-1-6-21(20)22)18-35(29(23)37)25-8-3-4-9-26(25)36/h2*2-3,6-9,12,17,27-28,36H,4-5,10-11,13-16,18-19H2,1H3;1-2,5-7,10-11,16,25-26,36H,3-4,8-9,12-15,17-18H2/t2*27-,28-;25-,26-/m000/s1
InChIKeySJLCARIFARZNOY-AWRCGKDDSA-N
XLogP14.92
TPSA241.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001504.33
LogP ≤ 514.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile) (CID 160852507) is 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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.Cc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1.N#CC1(c2cccc(Cl)n2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1.
What is the InChIKey of 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 SJLCARIFARZNOY-AWRCGKDDSA-N. The full InChI is InChI=1S/2C31H34N4O2.C30H31ClN4O2/c2*1-21-7-6-12-29(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;31-28-11-5-10-27(33-28)30(19-32)12-14-34(15-13-30)17-20-16-23-24(22-7-2-1-6-21(20)22)18-35(29(23)37)25-8-3-4-9-26(25)36/h2*2-3,6-9,12,17,27-28,36H,4-5,10-11,13-16,18-19H2,1H3;1-2,5-7,10-11,16,25-26,36H,3-4,8-9,12-15,17-18H2/t2*27-,28-;25-,26-/m000/s1.
What are the key properties of 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]-4-(6-methyl-2-pyridinyl)piperidine-4-carbonitrile)?
4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 1504.33 g/mol, XLogP of 14.92, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-2-pyridinyl)-1-[[2-[(1S,2S)-2-hydroxycyclohexyl]-3-oxo-1H-benzo[e]isoindol-5-yl]methyl]piperidine-4-carbonitrile;bis(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 160852507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).