(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

C47H51N5O — CID 90705231

IUPAC(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
SMILESC[C@@H]1[C@@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H](C)[C@@H](C)C[C@@H]1C(=O)NCC1CC[C@H](C)[C@@H](C)[C@@H]1C=Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C47H51N5O/c1-30-14-15-37(43(32(30)3)23-21-41-19-17-39(28-51-41)45-13-9-7-11-36(45)26-49)29-52-47(53)46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(27-50-40)44-12-8-6-10-35(44)25-48/h6-13,16-23,27-28,30-34,37,42-43,46H,14-15,24,29H2,1-5H3,(H,52,53)/t30-,31-,32+,33+,34+,37?,42-,43-,46-/m0/s1
InChIKeyOOWPTXBYDGCEKP-QWWZUBSBSA-N
MW701.96 g/mol
LogP10.24
Rot. Bonds9

About (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

(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 (PubChem CID 90705231) has the molecular formula C47H51N5O and a molecular weight of 701.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90705231
Molecular FormulaC47H51N5O
Molecular Weight701.96 g/mol
Exact Mass701.41
IUPAC Name(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
SMILESC[C@@H]1[C@@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H](C)[C@@H](C)C[C@@H]1C(=O)NCC1CC[C@H](C)[C@@H](C)[C@@H]1C=Cc1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C47H51N5O/c1-30-14-15-37(43(32(30)3)23-21-41-19-17-39(28-51-41)45-13-9-7-11-36(45)26-49)29-52-47(53)46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(27-50-40)44-12-8-6-10-35(44)25-48/h6-13,16-23,27-28,30-34,37,42-43,46H,14-15,24,29H2,1-5H3,(H,52,53)/t30-,31-,32+,33+,34+,37?,42-,43-,46-/m0/s1
InChIKeyOOWPTXBYDGCEKP-QWWZUBSBSA-N
XLogP10.24
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.96
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

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
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
CID 59706668
CID 59706668
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
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-[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)-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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@@H](C=Cc2ccc(-c3ccccc3C#N)cn2)[C@H](C)[C@@H](C)C[C@@H]1C(=O)NCC1CC[C@H](C)[C@@H](C)[C@@H]1C=Cc1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of (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?
The InChIKey is OOWPTXBYDGCEKP-QWWZUBSBSA-N. The full InChI is InChI=1S/C47H51N5O/c1-30-14-15-37(43(32(30)3)23-21-41-19-17-39(28-51-41)45-13-9-7-11-36(45)26-49)29-52-47(53)46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(27-50-40)44-12-8-6-10-35(44)25-48/h6-13,16-23,27-28,30-34,37,42-43,46H,14-15,24,29H2,1-5H3,(H,52,53)/t30-,31-,32+,33+,34+,37?,42-,43-,46-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 701.96 g/mol, XLogP of 10.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90705231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).