5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C41H49ClN4O4 — CID 129046346

IUPAC5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN(C)CCO)c1C
InChIInChI=1S/C41H49ClN4O4/c1-29-10-5-6-16-46(29)26-35-21-38(42)41(22-40(35)49-27-33-20-32(23-43)24-44-25-33)50-28-34-11-7-12-36(30(34)2)37-13-8-14-39(31(37)3)48-19-9-15-45(4)17-18-47/h7-8,11-14,20-22,24-25,29,47H,5-6,9-10,15-19,26-28H2,1-4H3/t29-/m1/s1
InChIKeyUPZANGBZVLZGGH-GDLZYMKVSA-N
MW697.32 g/mol
LogP8.12
Rot. Bonds16

About 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 129046346) has the molecular formula C41H49ClN4O4 and a molecular weight of 697.32 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID129046346
Molecular FormulaC41H49ClN4O4
Molecular Weight697.32 g/mol
Exact Mass696.34
IUPAC Name5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN(C)CCO)c1C
InChIInChI=1S/C41H49ClN4O4/c1-29-10-5-6-16-46(29)26-35-21-38(42)41(22-40(35)49-27-33-20-32(23-43)24-44-25-33)50-28-34-11-7-12-36(30(34)2)37-13-8-14-39(31(37)3)48-19-9-15-45(4)17-18-47/h7-8,11-14,20-22,24-25,29,47H,5-6,9-10,15-19,26-28H2,1-4H3/t29-/m1/s1
InChIKeyUPZANGBZVLZGGH-GDLZYMKVSA-N
XLogP8.12
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.32
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[4-chloro-5-[[3-[3-[3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046366
5-[[4-chloro-5-[[3-[3-[3-[(3R)-3-methoxypyrrolidin-1-yl]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046318
5-[[4-chloro-5-[[3-[3-[3-[[(2R)-2-hydroxy-2-phenylethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046343
5-[[4-chloro-5-[[2-methyl-3-[2-methyl-3-[3-(4-morpholin-4-ylpiperidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046369
5-[[4-chloro-5-[[3-[3-[3-(3-hydroxy-3-phenylpyrrolidin-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129046290
5-[[4-chloro-5-[[3-methyl-4-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]-2-pyridinyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 138748723
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020215
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[3-(dimethylcarbamoyl)-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020977
(2S)-1-[[4-[[3-[3-[3-[[(2S)-2-carboxy-2-hydroxyethyl]amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129020148
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-[2-methyl-3-[3-(3-oxa-9-azaspiro[5.5]undecan-9-yl)propoxy]phenyl]phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 139501759
(2S)-1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[2-methyl-3-(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)phenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 129019952
5-[[4-chloro-5-[[3-[3-[3-(1,6-diazacycloundec-1-yl)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(piperidin-1-ylmethyl)phenoxy]methyl]pyridine-3-carbonitrile
CID 139502056

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 129046346) is 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CN3CCCC[C@H]3C)cc2Cl)cccc1-c1cccc(OCCCN(C)CCO)c1C.
What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is UPZANGBZVLZGGH-GDLZYMKVSA-N. The full InChI is InChI=1S/C41H49ClN4O4/c1-29-10-5-6-16-46(29)26-35-21-38(42)41(22-40(35)49-27-33-20-32(23-43)24-44-25-33)50-28-34-11-7-12-36(30(34)2)37-13-8-14-39(31(37)3)48-19-9-15-45(4)17-18-47/h7-8,11-14,20-22,24-25,29,47H,5-6,9-10,15-19,26-28H2,1-4H3/t29-/m1/s1.
What are the key properties of 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 697.32 g/mol, XLogP of 8.12, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[3-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 129046346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).