2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile

C35H33N3O2 — CID 118672018

IUPAC2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile
SMILESCOc1ncc(-c2ccccc2C#N)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H33N3O2/c1-38(2)21-20-35(39,32-19-11-16-25-12-7-10-18-30(25)32)33(26-13-5-4-6-14-26)31-22-28(24-37-34(31)40-3)29-17-9-8-15-27(29)23-36/h4-19,22,24,33,39H,20-21H2,1-3H3
InChIKeyFBXZGMPUTHEEML-UHFFFAOYSA-N
MW527.67 g/mol
LogP6.75
Rot. Bonds9

About 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile

2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile (PubChem CID 118672018) has the molecular formula C35H33N3O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile
PubChem CID118672018
Molecular FormulaC35H33N3O2
Molecular Weight527.67 g/mol
Exact Mass527.26
IUPAC Name2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile
SMILESCOc1ncc(-c2ccccc2C#N)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIInChI=1S/C35H33N3O2/c1-38(2)21-20-35(39,32-19-11-16-25-12-7-10-18-30(25)32)33(26-13-5-4-6-14-26)31-22-28(24-37-34(31)40-3)29-17-9-8-15-27(29)23-36/h4-19,22,24,33,39H,20-21H2,1-3H3
InChIKeyFBXZGMPUTHEEML-UHFFFAOYSA-N
XLogP6.75
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile?
The IUPAC name of 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile (CID 118672018) is 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile?
The canonical SMILES for 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile is COc1ncc(-c2ccccc2C#N)cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12.
What is the InChIKey of 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile?
The InChIKey is FBXZGMPUTHEEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2/c1-38(2)21-20-35(39,32-19-11-16-25-12-7-10-18-30(25)32)33(26-13-5-4-6-14-26)31-22-28(24-37-34(31)40-3)29-17-9-8-15-27(29)23-36/h4-19,22,24,33,39H,20-21H2,1-3H3.
What are the key properties of 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile?
2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile has a molecular weight of 527.67 g/mol, XLogP of 6.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-6-methoxy-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118672018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).