5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile

C39H43N3O3 — CID 166086031

IUPAC5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC3CO)c3c2CCC3)cccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C39H43N3O3/c1-26-30(7-5-8-33(26)29-11-13-31(14-12-29)39(2,3)4)25-45-37-18-38(44-24-28-17-27(19-40)20-41-21-28)36(34-9-6-10-35(34)37)22-42-16-15-32(42)23-43/h5,7-8,11-14,17-18,20-21,32,43H,6,9-10,15-16,22-25H2,1-4H3
InChIKeyBAIVSIQNCBLKNY-UHFFFAOYSA-N
MW601.79 g/mol
LogP7.44
Rot. Bonds10

About 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile

5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile (PubChem CID 166086031) has the molecular formula C39H43N3O3 and a molecular weight of 601.79 g/mol. Its IUPAC name is 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
PubChem CID166086031
Molecular FormulaC39H43N3O3
Molecular Weight601.79 g/mol
Exact Mass601.33
IUPAC Name5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC3CO)c3c2CCC3)cccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C39H43N3O3/c1-26-30(7-5-8-33(26)29-11-13-31(14-12-29)39(2,3)4)25-45-37-18-38(44-24-28-17-27(19-40)20-41-21-28)36(34-9-6-10-35(34)37)22-42-16-15-32(42)23-43/h5,7-8,11-14,17-18,20-21,32,43H,6,9-10,15-16,22-25H2,1-4H3
InChIKeyBAIVSIQNCBLKNY-UHFFFAOYSA-N
XLogP7.44
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

ethane;methanol;5-[[7-[(2-methyl-3-phenylphenyl)methoxy]-4-(pyrrolidin-1-ylmethyl)-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile
CID 166086082
[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol
CID 166086013
[1-[[5-[(Z)-2-(ethylideneamino)but-2-enoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]azetidin-2-yl]methanol;propane
CID 166086012
5-[[5-[(3-cyanophenyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 139491397
5-[(5-fluoro-3-pyridinyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-4-carbaldehyde;(2S)-1-[[5-[(5-fluoro-3-pyridinyl)methoxy]-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-inden-4-yl]methyl]piperidine-2-carboxylic acid;5-hydroxy-7-[(2-methyl-3-phenylphenyl)methoxy]-2,3-dihydro-1H-indene-4-carbaldehyde
CID 161365276
1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 118434762
5-[[2,5-diethyl-6-[[2-methyl-3-[2-methyl-3-(3-pyrrolidin-1-ylpropoxy)phenyl]phenyl]methoxy]-3,4-dihydro-1H-isoquinolin-8-yl]oxymethyl]pyridine-3-carbonitrile
CID 142442291
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 167160174
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-methyl-3-quinoxalin-6-ylphenyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 138748944
(2S)-1-[[2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-5-fluorophenyl]methyl]piperidine-2-carboxylic acid
CID 118441456
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]phenyl]phenyl]methoxy]-2-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 142460116
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile;formaldehyde;formic acid
CID 142298860

Frequently Asked Questions

What is the IUPAC name of 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile (CID 166086031) is 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCC3CO)c3c2CCC3)cccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?
The InChIKey is BAIVSIQNCBLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O3/c1-26-30(7-5-8-33(26)29-11-13-31(14-12-29)39(2,3)4)25-45-37-18-38(44-24-28-17-27(19-40)20-41-21-28)36(34-9-6-10-35(34)37)22-42-16-15-32(42)23-43/h5,7-8,11-14,17-18,20-21,32,43H,6,9-10,15-16,22-25H2,1-4H3.
What are the key properties of 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile?
5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile has a molecular weight of 601.79 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-[[3-(4-tert-butylphenyl)-2-methylphenyl]methoxy]-4-[[2-(hydroxymethyl)azetidin-1-yl]methyl]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 166086031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).