6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile

C29H33N3O — CID 67208844

IUPAC6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile
SMILESCCc1cccc(CC)c1-c1cc(CO)c(CN(C)[C@H]2CCCc3ccccc32)c(C#N)n1
InChIInChI=1S/C29H33N3O/c1-4-20-11-8-12-21(5-2)29(20)26-16-23(19-33)25(27(17-30)31-26)18-32(3)28-15-9-13-22-10-6-7-14-24(22)28/h6-8,10-12,14,16,28,33H,4-5,9,13,15,18-19H2,1-3H3/t28-/m0/s1
InChIKeyNWDUJNIVFYKNAI-NDEPHWFRSA-N
MW439.60 g/mol
LogP5.75
Rot. Bonds7

About 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile

6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile (PubChem CID 67208844) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile
PubChem CID67208844
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile
SMILESCCc1cccc(CC)c1-c1cc(CO)c(CN(C)[C@H]2CCCc3ccccc32)c(C#N)n1
InChIInChI=1S/C29H33N3O/c1-4-20-11-8-12-21(5-2)29(20)26-16-23(19-33)25(27(17-30)31-26)18-32(3)28-15-9-13-22-10-6-7-14-24(22)28/h6-8,10-12,14,16,28,33H,4-5,9,13,15,18-19H2,1-3H3/t28-/m0/s1
InChIKeyNWDUJNIVFYKNAI-NDEPHWFRSA-N
XLogP5.75
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,6-diethylphenyl)-4-ethyl-N-methyl-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridin-2-amine
CID 59678153
(1S)-N-[[6-(2,6-diethylphenyl)-2-methyl-4-methylsulfonyl-3-pyridinyl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 59678158
[6-(2,6-diethylphenyl)-2-methyl-3-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 66993792
(1R)-N-[[2-(2,6-diethylphenyl)-4-methyl-6-pyrazol-1-ylpyrimidin-5-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 66589600
(2S)-1-[2-(2,6-diethylphenyl)-6-methyl-5-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
CID 91026196
(1S)-N-[[3-butyl-5-chloro-2-(2,6-diethylphenyl)imidazol-4-yl]methyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 58818011
2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]acetic acid
CID 118026509
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]benzonitrile
CID 134043154
N-methyl-N-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 134791752
2-[[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]-3H-quinazolin-4-one
CID 135718756
2-[[2,3-dihydro-1H-inden-1-yl(methyl)amino]methyl]phenol
CID 82976717
2-(3-cyanophenoxy)-N-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9457337

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile (CID 67208844) is 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile is CCc1cccc(CC)c1-c1cc(CO)c(CN(C)[C@H]2CCCc3ccccc32)c(C#N)n1.
What is the InChIKey of 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile?
The InChIKey is NWDUJNIVFYKNAI-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33N3O/c1-4-20-11-8-12-21(5-2)29(20)26-16-23(19-33)25(27(17-30)31-26)18-32(3)28-15-9-13-22-10-6-7-14-24(22)28/h6-8,10-12,14,16,28,33H,4-5,9,13,15,18-19H2,1-3H3/t28-/m0/s1.
What are the key properties of 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile?
6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile has a molecular weight of 439.60 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-diethylphenyl)-4-(hydroxymethyl)-3-[[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67208844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).