CID 59706668

C47H49N4O2 — CID 59706668

IUPAC—
SMILESCC1C(OC(=O)C[C@H]2[CH]C[C@H](C)[C@@H](C)[C@@H]2/C=C/c2ccc(-c3ccccc3C#N)cn2)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C47H49N4O2/c1-30-14-15-35(43(32(30)3)23-21-41-19-17-39(29-51-41)45-13-9-7-11-37(45)27-49)25-47(52)53-46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(28-50-40)44-12-8-6-10-36(44)26-48/h6-13,15-23,28-35,42-43,46H,14,24-25H2,1-5H3/b22-20+,23-21+/t30-,31-,32+,33+,34?,35+,42-,43-,46?/m0/s1
InChIKeyVMGBOFMXTZKTKQ-VPWMESQJSA-N
MW701.94 g/mol
LogP10.62
Rot. Bonds9

About CID 59706668

CID 59706668 (PubChem CID 59706668) has the molecular formula C47H49N4O2 and a molecular weight of 701.94 g/mol.

Molecular Properties

Compound NameCID 59706668
PubChem CID59706668
Molecular FormulaC47H49N4O2
Molecular Weight701.94 g/mol
Exact Mass701.39
IUPAC Name—
SMILESCC1C(OC(=O)C[C@H]2[CH]C[C@H](C)[C@@H](C)[C@@H]2/C=C/c2ccc(-c3ccccc3C#N)cn2)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1
InChIInChI=1S/C47H49N4O2/c1-30-14-15-35(43(32(30)3)23-21-41-19-17-39(29-51-41)45-13-9-7-11-37(45)27-49)25-47(52)53-46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(28-50-40)44-12-8-6-10-36(44)26-48/h6-13,15-23,28-35,42-43,46H,14,24-25H2,1-5H3/b22-20+,23-21+/t30-,31-,32+,33+,34?,35+,42-,43-,46?/m0/s1
InChIKeyVMGBOFMXTZKTKQ-VPWMESQJSA-N
XLogP10.62
TPSA99.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(E)-2-[(1S,2R,3S,6R)-2,3-dimethyl-5-oxo-6-(2-oxopropyl)cyclohexyl]ethenyl]-3-pyridinyl]benzonitrile
CID 59706809
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-[(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
(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
[(1R)-1-[(1S,2S,3R,4S,6S)-6-azido-2-[(E)-2-[5-(2-cyanophenyl)-2-pyridinyl]ethenyl]-3,4-dimethylcyclohexyl]ethyl] acetate
CID 70990098
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-[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-[2-[(3R,3aS,4S,5R,6S,7aS)-7a-amino-3,5,6-trimethyl-1-oxo-3,3a,4,5,6,7-hexahydro-2-benzofuran-4-yl]ethenyl]-3-pyridinyl]benzonitrile
CID 90947218

Frequently Asked Questions

What is the IUPAC name of CID 59706668?
The IUPAC name of CID 59706668 (CID 59706668) is not available.
What is the SMILES notation for CID 59706668?
The canonical SMILES for CID 59706668 is CC1C(OC(=O)C[C@H]2[CH]C[C@H](C)[C@@H](C)[C@@H]2/C=C/c2ccc(-c3ccccc3C#N)cn2)C[C@H](C)[C@@H](C)[C@@H]1/C=C/c1ccc(-c2ccccc2C#N)cn1.
What is the InChIKey of CID 59706668?
The InChIKey is VMGBOFMXTZKTKQ-VPWMESQJSA-N. The full InChI is InChI=1S/C47H49N4O2/c1-30-14-15-35(43(32(30)3)23-21-41-19-17-39(29-51-41)45-13-9-7-11-37(45)27-49)25-47(52)53-46-24-31(2)33(4)42(34(46)5)22-20-40-18-16-38(28-50-40)44-12-8-6-10-36(44)26-48/h6-13,15-23,28-35,42-43,46H,14,24-25H2,1-5H3/b22-20+,23-21+/t30-,31-,32+,33+,34?,35+,42-,43-,46?/m0/s1.
What are the key properties of CID 59706668?
CID 59706668 has a molecular weight of 701.94 g/mol, XLogP of 10.62, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59706668 is sourced from PubChem (CID 59706668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).