4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile

C36H35N3O3 — CID 162671107

IUPAC4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile
SMILESCOc1nc(OC)c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C36H35N3O3/c1-39(2)22-21-36(40,32-16-10-14-26-11-8-9-15-29(26)32)33(28-12-6-5-7-13-28)31-23-30(34(41-3)38-35(31)42-4)27-19-17-25(24-37)18-20-27/h5-20,23,33,40H,21-22H2,1-4H3/t33-,36-/m1/s1
InChIKeyWFXPFVNRBVVQFZ-YYFXGUOYSA-N
MW557.69 g/mol
LogP6.76
Rot. Bonds10

About 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile

4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile (PubChem CID 162671107) has the molecular formula C36H35N3O3 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile
PubChem CID162671107
Molecular FormulaC36H35N3O3
Molecular Weight557.69 g/mol
Exact Mass557.27
IUPAC Name4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile
SMILESCOc1nc(OC)c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C36H35N3O3/c1-39(2)22-21-36(40,32-16-10-14-26-11-8-9-15-29(26)32)33(28-12-6-5-7-13-28)31-23-30(34(41-3)38-35(31)42-4)27-19-17-25(24-37)18-20-27/h5-20,23,33,40H,21-22H2,1-4H3/t33-,36-/m1/s1
InChIKeyWFXPFVNRBVVQFZ-YYFXGUOYSA-N
XLogP6.76
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.69
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile (CID 162671107) is 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile is COc1nc(OC)c([C@@H](c2ccccc2)[C@@](O)(CCN(C)C)c2cccc3ccccc23)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile?
The InChIKey is WFXPFVNRBVVQFZ-YYFXGUOYSA-N. The full InChI is InChI=1S/C36H35N3O3/c1-39(2)22-21-36(40,32-16-10-14-26-11-8-9-15-29(26)32)33(28-12-6-5-7-13-28)31-23-30(34(41-3)38-35(31)42-4)27-19-17-25(24-37)18-20-27/h5-20,23,33,40H,21-22H2,1-4H3/t33-,36-/m1/s1.
What are the key properties of 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile?
4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile has a molecular weight of 557.69 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R,2S)-4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2,6-dimethoxy-3-pyridinyl]benzonitrile is sourced from PubChem (CID 162671107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).