2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile

C47H51N5O — CID 91564771

IUPAC2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H](CNCC2C[C@H](C)[C@@H](C)[C@H](C=Cc3ccc(-c4ccccc4C#N)cn3)C2C=O)CC[C@@H]1C
InChIInChI=1S/C47H51N5O/c1-31-13-14-37(43(33(31)3)21-19-41-17-15-38(28-51-41)45-11-7-5-9-35(45)24-48)26-50-27-40-23-32(2)34(4)44(47(40)30-53)22-20-42-18-16-39(29-52-42)46-12-8-6-10-36(46)25-49/h5-12,15-22,28-34,37,40,43-44,47,50H,13-14,23,26-27H2,1-4H3/t31-,32-,33+,34+,37-,40?,43-,44-,47?/m0/s1
InChIKeyDLCFFZSRNWFBGV-TVZNPWROSA-N
MW701.96 g/mol
LogP9.89
Rot. Bonds11

About 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile

2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile (PubChem CID 91564771) has the molecular formula C47H51N5O and a molecular weight of 701.96 g/mol. Its IUPAC name is 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
PubChem CID91564771
Molecular FormulaC47H51N5O
Molecular Weight701.96 g/mol
Exact Mass701.41
IUPAC Name2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
SMILESC[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H](CNCC2C[C@H](C)[C@@H](C)[C@H](C=Cc3ccc(-c4ccccc4C#N)cn3)C2C=O)CC[C@@H]1C
InChIInChI=1S/C47H51N5O/c1-31-13-14-37(43(33(31)3)21-19-41-17-15-38(28-51-41)45-11-7-5-9-35(45)24-48)26-50-27-40-23-32(2)34(4)44(47(40)30-53)22-20-42-18-16-39(29-52-42)46-12-8-6-10-36(46)25-49/h5-12,15-22,28-34,37,40,43-44,47,50H,13-14,23,26-27H2,1-4H3/t31-,32-,33+,34+,37-,40?,43-,44-,47?/m0/s1
InChIKeyDLCFFZSRNWFBGV-TVZNPWROSA-N
XLogP9.89
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile with MolForge

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Related Compounds

(1S,2R,3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-N-[[(2S,3R,4S)-2-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]methyl]-2,4,5-trimethylcyclohexane-1-carboxamide
CID 90705231
2-[(1R,2S,3R,4S)-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]-N-[(3S,4R,5S)-3-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2,4,5-trimethylcyclohexyl]acetamide
CID 71098626
2-[6-[(E)-2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706681
2-[6-[2-[(3aS,5S,6R,7S,7aR)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91065803
2-[6-[(E)-2-[(3aR,5S,6R,7S,7aS)-5,6-dimethyl-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1,3-benzoxazol-7-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706822
CID 59706668
CID 59706668
2-[6-[2-[(3aR,4S,5R,6S,7aS)-5,6-dimethyl-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91441594
2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
2-[6-[(E)-2-[(1S,2R,3S)-5-hydroxy-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 23652260
2-[6-[2-[(3S,3aR,4S,5R,6S,7aR)-3-(hydroxymethyl)-5,6-dimethyl-1,1-dioxo-2,3,3a,4,5,6,7,7a-octahydro-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91303393
2-[6-[(E)-2-[(3R,3aR,4R,5R,7aR)-5-ethyl-1,1-dihydroxy-2-(2-hydroxyethyl)-3-methyl-3a,4,5,6,7,7a-hexahydro-3H-1,2-benzothiazol-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 130338968
2-[6-[2-[(5S,6R,7S)-6,7-dimethyl-5,6,7,8-tetrahydroquinoxalin-5-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 91420428

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile (CID 91564771) is 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile is C[C@H]1[C@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H](CNCC2C[C@H](C)[C@@H](C)[C@H](C=Cc3ccc(-c4ccccc4C#N)cn3)C2C=O)CC[C@@H]1C.
What is the InChIKey of 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
The InChIKey is DLCFFZSRNWFBGV-TVZNPWROSA-N. The full InChI is InChI=1S/C47H51N5O/c1-31-13-14-37(43(33(31)3)21-19-41-17-15-38(28-51-41)45-11-7-5-9-35(45)24-48)26-50-27-40-23-32(2)34(4)44(47(40)30-53)22-20-42-18-16-39(29-52-42)46-12-8-6-10-36(46)25-49/h5-12,15-22,28-34,37,40,43-44,47,50H,13-14,23,26-27H2,1-4H3/t31-,32-,33+,34+,37-,40?,43-,44-,47?/m0/s1.
What are the key properties of 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile?
2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile has a molecular weight of 701.96 g/mol, XLogP of 9.89, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[(1S,2R,3S,6R)-6-[[[(3S,4R,5S)-3-[2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-2-formyl-4,5-dimethylcyclohexyl]methylamino]methyl]-2,3-dimethylcyclohexyl]ethenyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 91564771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).